N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide

C27H27ClN2O3 — CID 67645839

IUPACN-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(C)C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H27ClN2O3/c1-17-6-3-4-7-22(17)18(2)26(32)29-21-12-9-19(10-13-21)27(33)30-15-5-8-25(31)23-16-20(28)11-14-24(23)30/h3-4,6-7,9-14,16,18,25,31H,5,8,15H2,1-2H3,(H,29,32)
InChIKeyYIHDWZISASSSCV-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.86
Rot. Bonds4

About N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide

N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide (PubChem CID 67645839) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide
PubChem CID67645839
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC NameN-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(C)C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H27ClN2O3/c1-17-6-3-4-7-22(17)18(2)26(32)29-21-12-9-19(10-13-21)27(33)30-15-5-8-25(31)23-16-20(28)11-14-24(23)30/h3-4,6-7,9-14,16,18,25,31H,5,8,15H2,1-2H3,(H,29,32)
InChIKeyYIHDWZISASSSCV-UHFFFAOYSA-N
XLogP5.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide with MolForge

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Related Compounds

N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]benzamide
CID 71767691
methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate
CID 142567480
2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110636341
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate;methane;phosphoryl trichloride
CID 161457042
N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162
N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 132822145
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982
4-(6-chloro-4-hydroxy-3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110636364

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide?
The IUPAC name of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide (CID 67645839) is N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide?
The canonical SMILES for N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide is Cc1ccccc1C(C)C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1.
What is the InChIKey of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide?
The InChIKey is YIHDWZISASSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-17-6-3-4-7-22(17)18(2)26(32)29-21-12-9-19(10-13-21)27(33)30-15-5-8-25(31)23-16-20(28)11-14-24(23)30/h3-4,6-7,9-14,16,18,25,31H,5,8,15H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide?
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide has a molecular weight of 462.98 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide is sourced from PubChem (CID 67645839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).