N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide

C26H25ClN2O4 — CID 44520896

IUPACN-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C26H25ClN2O4/c1-16-6-3-4-7-19(16)25(31)28-21-11-9-17(14-24(21)33-2)26(32)29-13-5-8-23(30)20-15-18(27)10-12-22(20)29/h3-4,6-7,9-12,14-15,23,30H,5,8,13H2,1-2H3,(H,28,31)
InChIKeyURAASRPXIGTYDE-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.38
Rot. Bonds4

About N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide

N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide (PubChem CID 44520896) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide
PubChem CID44520896
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC NameN-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C26H25ClN2O4/c1-16-6-3-4-7-19(16)25(31)28-21-11-9-17(14-24(21)33-2)26(32)29-13-5-8-23(30)20-15-18(27)10-12-22(20)29/h3-4,6-7,9-12,14-15,23,30H,5,8,13H2,1-2H3,(H,28,31)
InChIKeyURAASRPXIGTYDE-UHFFFAOYSA-N
XLogP5.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tolvaptan
CID 216237
Samsca
CID 443894
Rwj-676070
CID 11157078
5-Hydroxy-7-chloro-1-[2-methoxy-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 18917417
Benzazepine derivative, 22
CID 18917465
N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide
CID 44520892
N-[4-(7-Chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-o-tolyloxy-acetamide
CID 44357890
(4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
CID 11238362
1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
CID 11261339
Benzazepine derivative, 21
CID 44520893
5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 118723655
Tolvaptan, (S)-
CID 10789661

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide (CID 44520896) is N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide is COc1cc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.
What is the InChIKey of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide?
The InChIKey is URAASRPXIGTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-16-6-3-4-7-19(16)25(31)28-21-11-9-17(14-24(21)33-2)26(32)29-13-5-8-23(30)20-15-18(27)10-12-22(20)29/h3-4,6-7,9-12,14-15,23,30H,5,8,13H2,1-2H3,(H,28,31).
What are the key properties of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide?
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide has a molecular weight of 464.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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)-2-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 44520896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).