1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

C30H30ClN3O2 — CID 131682418

IUPAC1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESO=C(C1CC1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccncc1)C2=O
InChIInChI=1S/C30H30ClN3O2/c31-25-7-5-22(6-8-25)26-17-27(26)28(35)33-15-11-30(12-16-33)18-23-3-1-2-4-24(23)20-34(29(30)36)19-21-9-13-32-14-10-21/h1-10,13-14,26-27H,11-12,15-20H2
InChIKeyZCYXFJDROLZXRQ-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.23
Rot. Bonds4

About 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 131682418) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID131682418
Molecular FormulaC30H30ClN3O2
Molecular Weight500.04 g/mol
Exact Mass499.20
IUPAC Name1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESO=C(C1CC1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccncc1)C2=O
InChIInChI=1S/C30H30ClN3O2/c31-25-7-5-22(6-8-25)26-17-27(26)28(35)33-15-11-30(12-16-33)18-23-3-1-2-4-24(23)20-34(29(30)36)19-21-9-13-32-14-10-21/h1-10,13-14,26-27H,11-12,15-20H2
InChIKeyZCYXFJDROLZXRQ-UHFFFAOYSA-N
XLogP5.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685769
1'-[2-(4-chlorophenyl)acetyl]-2-ethylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685454
1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155864804
9-(3-methylcyclobutanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131686866
[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 94532765
1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685438
1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 155875277
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294877
2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685744
(2-pyridin-4-ylcyclopropyl)-pyrrolidin-1-ylmethanone
CID 174960082
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327388
[2-(4-chlorophenyl)cyclopropyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 18613656

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 131682418) is 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is O=C(C1CC1c1ccc(Cl)cc1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccncc1)C2=O.
What is the InChIKey of 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is ZCYXFJDROLZXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c31-25-7-5-22(6-8-25)26-17-27(26)28(35)33-15-11-30(12-16-33)18-23-3-1-2-4-24(23)20-34(29(30)36)19-21-9-13-32-14-10-21/h1-10,13-14,26-27H,11-12,15-20H2.
What are the key properties of 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 500.04 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 131682418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).