5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
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Basic information
- CAS
523992-74-7- Standard SMILES
COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cccnc2)cc1OC- InChIKey
BUHHCAPCQHGITF-UHFFFAOYSA-N- Molecular formula
- C30H29N3O4
- Average molar mass
- 495.6 g/mol
- Monoisotopic mass
- 495.21580641
Names & identifiers
- Preferred name
- 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- English name
- 10-(cyclopropylcarbonyl)-3-(3,4-dimethoxyphenyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C30H29N3O4
- Molecular weight
- 495.57
Names & synonyms
SMR00007297910-(cyclopropylcarbonyl)-3-(3,4-dimethoxyphenyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-oneMLS000089224MLS000910990MLS001060987CHEMBL1531459HMS1615H22HMS2429A23STK038410AKOS001689976AKOS016320838
Show more names
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-(cyclopropylcarbonyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-11-(3-pyridinyl)-
CCG-115220NCGC00057059-02ST50763898AJ-292/4169479710-(cyclopropanecarbonyl)-3-(3,4-dimethoxyphenyl)-11-(pyridin-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one10-(cyclopropylcarbonyl)-3-(3,4-dimethoxyphenyl)-11-(pyridin-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one3-(3,4-dimethoxyphenyl)-10-(cyclopropylcarbonyl)-11-(3-pyridyl)-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one523992-74-7
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 80.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 901
Physicochemical properties
- Boiling point
- 730.2 · 730.2±60.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 4.48 · 4.48±0.12(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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