N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide

C29H30N2O2 — CID 142106799

IUPACN-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)N2CCC3(CCCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C29H30N2O2/c32-27(30-25-10-3-1-4-11-25)22-13-15-23(16-14-22)28(33)31-20-19-29(17-7-2-8-18-29)21-24-9-5-6-12-26(24)31/h1,3-6,9-16H,2,7-8,17-21H2,(H,30,32)
InChIKeyKMSCXIWFHJWAMY-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.48
Rot. Bonds3

About N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide

N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide (PubChem CID 142106799) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
PubChem CID142106799
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC NameN-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)N2CCC3(CCCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C29H30N2O2/c32-27(30-25-10-3-1-4-11-25)22-13-15-23(16-14-22)28(33)31-20-19-29(17-7-2-8-18-29)21-24-9-5-6-12-26(24)31/h1,3-6,9-16H,2,7-8,17-21H2,(H,30,32)
InChIKeyKMSCXIWFHJWAMY-UHFFFAOYSA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
CID 142106724
(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
CID 24963547
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide
CID 59550567
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
N-[4-[1'-[2-(dimethylamino)acetyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 24964977
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide
CID 23598556
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 121084310
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 59862314

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide?
The IUPAC name of N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide (CID 142106799) is N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide.
What is the SMILES notation for N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide?
The canonical SMILES for N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide is O=C(Nc1ccccc1)c1ccc(C(=O)N2CCC3(CCCCC3)Cc3ccccc32)cc1.
What is the InChIKey of N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide?
The InChIKey is KMSCXIWFHJWAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-27(30-25-10-3-1-4-11-25)22-13-15-23(16-14-22)28(33)31-20-19-29(17-7-2-8-18-29)21-24-9-5-6-12-26(24)31/h1,3-6,9-16H,2,7-8,17-21H2,(H,30,32).
What are the key properties of N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide?
N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide has a molecular weight of 438.57 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide is sourced from PubChem (CID 142106799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).