5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
Basic information
- CAS
354539-42-7- Standard SMILES
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3OCCC)C2)C1c1ccc(OC)cc1- InChIKey
PVFPRHNXQAMJFF-UHFFFAOYSA-N- Molecular formula
- C35H40N2O4
- Average molar mass
- 552.7 g/mol
- Monoisotopic mass
- 552.29880776
Names & identifiers
- Preferred name
- 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- English name
- 10-hexanoyl-11-(4-methoxyphenyl)-3-(2-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C35H40N2O4
- Molecular weight
- 552.7031
Names & synonyms
10-hexanoyl-11-(4-methoxyphenyl)-3-(2-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-oneSTK666923AKOS001755264AKOS022015032AK-968/15361139SR-01000534530SR-01000534530-1
Database identifiers
- CAS
354539-42-7- PubChem CID
- 3964817
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 910
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Compound notes
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