N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

C25H21ClN2O3 — CID 19608146

IUPACN-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C25H21ClN2O3/c1-16-7-2-3-8-18(16)24(30)27-17-12-13-19(21(26)15-17)25(31)28-14-6-11-23(29)20-9-4-5-10-22(20)28/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,27,30)
InChIKeyNDOAJIMXVILYPO-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.52
Rot. Bonds3

About N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 19608146) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
PubChem CID19608146
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC NameN-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C25H21ClN2O3/c1-16-7-2-3-8-18(16)24(30)27-17-12-13-19(21(26)15-17)25(31)28-14-6-11-23(29)20-9-4-5-10-22(20)28/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,27,30)
InChIKeyNDOAJIMXVILYPO-UHFFFAOYSA-N
XLogP5.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70062130
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046
N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 18917335
N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 19607923
N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide
CID 22903493
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 11796452
N-[3-chloro-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(trifluoromethyl)benzamide
CID 19608001
N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
CID 91077102

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 19608146) is N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3ccccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is NDOAJIMXVILYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16-7-2-3-8-18(16)24(30)27-17-12-13-19(21(26)15-17)25(31)28-14-6-11-23(29)20-9-4-5-10-22(20)28/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,27,30).
What are the key properties of N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 432.91 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 19608146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).