Basic information
- CAS
41006-73-9- Standard SMILES
CC1(C)OCC(COC2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)O1- InChIKey
ZQDXWYQEGBMDCN-UHFFFAOYSA-N- Molecular formula
- C21H21ClN2O4
- Average molar mass
- 400.9 g/mol
- Monoisotopic mass
- 400.1189848
Names & identifiers
- Preferred name
- 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-5-phenyl-
- IUPAC
- 7-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Names & synonyms
BRN 076614941006-73-92H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-5-phenyl-5-25-02-00241 (Beilstein Handbook Reference)RefChem:267883CHEMBL3249498DTXSID709613767-Chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-phenyl-3H-1,4-benzodiazepin-2-ol
Database identifiers
- CAS
41006-73-9- PubChem CID
- 218656
- DTXSID
DTXSID70961376- ChEMBL
CHEMBL3249498- Nikkaji
- J69.318I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 605
Experimental & physicochemical properties
LogP2.14
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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