N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C27H26ClN3O3 — CID 70062130

IUPACN-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(N(C)C)ccc32)c(Cl)c1
InChIInChI=1S/C27H26ClN3O3/c1-17-7-4-5-8-20(17)26(33)29-18-10-12-21(23(28)15-18)27(34)31-14-6-9-25(32)22-16-19(30(2)3)11-13-24(22)31/h4-5,7-8,10-13,15-16H,6,9,14H2,1-3H3,(H,29,33)
InChIKeyWMKBXQQUQIWABL-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.59
Rot. Bonds4

About N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 70062130) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID70062130
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC NameN-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(N(C)C)ccc32)c(Cl)c1
InChIInChI=1S/C27H26ClN3O3/c1-17-7-4-5-8-20(17)26(33)29-18-10-12-21(23(28)15-18)27(34)31-14-6-9-25(32)22-16-19(30(2)3)11-13-24(22)31/h4-5,7-8,10-13,15-16H,6,9,14H2,1-3H3,(H,29,33)
InChIKeyWMKBXQQUQIWABL-UHFFFAOYSA-N
XLogP5.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 18917335
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046
N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide
CID 22903493
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-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 19607923
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 70063154
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10498917

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 70062130) is N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(N(C)C)ccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is WMKBXQQUQIWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-17-7-4-5-8-20(17)26(33)29-18-10-12-21(23(28)15-18)27(34)31-14-6-9-25(32)22-16-19(30(2)3)11-13-24(22)31/h4-5,7-8,10-13,15-16H,6,9,14H2,1-3H3,(H,29,33).
What are the key properties of N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 475.98 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 70062130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).