N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide

C35H33N3O2 — CID 59862314

IUPACN-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
SMILESN/C=C1\CCCC12CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIInChI=1S/C35H33N3O2/c36-24-28-12-8-20-35(28)21-22-38(32-15-7-4-11-27(32)23-35)34(40)26-16-18-29(19-17-26)37-33(39)31-14-6-5-13-30(31)25-9-2-1-3-10-25/h1-7,9-11,13-19,24H,8,12,20-23,36H2,(H,37,39)/b28-24+
InChIKeyAYDNZZNJJQGZFX-ZZIIXHQDSA-N
MW527.67 g/mol
LogP7.21
Rot. Bonds4

About N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 59862314) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID59862314
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC NameN-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
SMILESN/C=C1\CCCC12CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIInChI=1S/C35H33N3O2/c36-24-28-12-8-20-35(28)21-22-38(32-15-7-4-11-27(32)23-35)34(40)26-16-18-29(19-17-26)37-33(39)31-14-6-5-13-30(31)25-9-2-1-3-10-25/h1-7,9-11,13-19,24H,8,12,20-23,36H2,(H,37,39)/b28-24+
InChIKeyAYDNZZNJJQGZFX-ZZIIXHQDSA-N
XLogP7.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
CID 25129938
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
N-[4-[(5Z)-4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 10554715
N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 67752566
2-chloro-5-fluoro-N-[4-[(2'E)-2'-hydrazinylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide;2-chloro-5-fluoro-N-[4-(2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl)phenyl]benzamide;hydrazine
CID 172928438
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
CID 142106799
N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 19706813
N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 139769525

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide (CID 59862314) is N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide is N/C=C1\CCCC12CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2.
What is the InChIKey of N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is AYDNZZNJJQGZFX-ZZIIXHQDSA-N. The full InChI is InChI=1S/C35H33N3O2/c36-24-28-12-8-20-35(28)21-22-38(32-15-7-4-11-27(32)23-35)34(40)26-16-18-29(19-17-26)37-33(39)31-14-6-5-13-30(31)25-9-2-1-3-10-25/h1-7,9-11,13-19,24H,8,12,20-23,36H2,(H,37,39)/b28-24+.
What are the key properties of N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 527.67 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 59862314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).