3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one

C22H22ClN3O — CID 151179145

IUPAC3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1=CN1CCCCCC1
InChIInChI=1S/C22H22ClN3O/c23-17-10-11-19-18(14-17)21(16-8-4-3-5-9-16)24-20(22(27)25-19)15-26-12-6-1-2-7-13-26/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,25,27)
InChIKeyNDXOFZLCPIECHY-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.85
Rot. Bonds2

About 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one

3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one (PubChem CID 151179145) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
PubChem CID151179145
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1=CN1CCCCCC1
InChIInChI=1S/C22H22ClN3O/c23-17-10-11-19-18(14-17)21(16-8-4-3-5-9-16)24-20(22(27)25-19)15-26-12-6-1-2-7-13-26/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,25,27)
InChIKeyNDXOFZLCPIECHY-UHFFFAOYSA-N
XLogP4.85
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one (CID 151179145) is 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1=CN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is NDXOFZLCPIECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-17-10-11-19-18(14-17)21(16-8-4-3-5-9-16)24-20(22(27)25-19)15-26-12-6-1-2-7-13-26/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,25,27).
What are the key properties of 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 379.89 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 151179145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).