N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide

C23H25ClN4O2 — CID 101143532

IUPACN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide
SMILESCN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C23H25ClN4O2/c1-27-19-9-5-4-8-18(19)21(28-14-6-2-3-7-15-28)25-20(23(27)30)26-22(29)16-10-12-17(24)13-11-16/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3,(H,26,29)
InChIKeySFUYPPPYCYFHLW-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.70
Rot. Bonds2

About N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide

N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide (PubChem CID 101143532) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide
PubChem CID101143532
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide
SMILESCN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C23H25ClN4O2/c1-27-19-9-5-4-8-18(19)21(28-14-6-2-3-7-15-28)25-20(23(27)30)26-22(29)16-10-12-17(24)13-11-16/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3,(H,26,29)
InChIKeySFUYPPPYCYFHLW-UHFFFAOYSA-N
XLogP3.70
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
CID 23353144
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 10274447
1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67780564
3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135303
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
CID 67834652
(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 69285302
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68947000
(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
CID 154430917
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide (CID 101143532) is N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide is CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(N2CCCCCC2)c2ccccc21.
What is the InChIKey of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide?
The InChIKey is SFUYPPPYCYFHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-27-19-9-5-4-8-18(19)21(28-14-6-2-3-7-15-28)25-20(23(27)30)26-22(29)16-10-12-17(24)13-11-16/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3,(H,26,29).
What are the key properties of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide?
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide has a molecular weight of 424.93 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 101143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).