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

C29H27FN2O2 — CID 23598556

IUPAC2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C29H27FN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33)
InChIKeyWLNBSCQSPXHJIX-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.40
Rot. Bonds3

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

2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide (PubChem CID 23598556) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide
PubChem CID23598556
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Name2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C29H27FN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33)
InChIKeyWLNBSCQSPXHJIX-UHFFFAOYSA-N
XLogP6.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobenzamide
CID 27557625
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
CID 142106799
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide
CID 19608024
1-[4-[2-fluoro-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenoxy]piperidin-1-yl]pentan-1-one
CID 23598535
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-2-phenoxybenzamide
CID 22405231
1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
CID 58879827
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 59862314
5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
CID 25129938
N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]-2-fluorobenzamide
CID 67624262
N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide
CID 59550567

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide (CID 23598556) is 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide?
The InChIKey is WLNBSCQSPXHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33).
What are the key properties of 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide?
2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 23598556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).