1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

C31H34N2O2 — CID 131685438

IUPAC1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(C)cc4C)CC3)C2=O)cc1
InChIInChI=1S/C31H34N2O2/c1-22-8-11-25(12-9-22)20-33-21-27-7-5-4-6-26(27)19-31(30(33)35)14-16-32(17-15-31)29(34)28-13-10-23(2)18-24(28)3/h4-13,18H,14-17,19-21H2,1-3H3
InChIKeyTVCJCWBLCPFPTI-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.62
Rot. Bonds3

About 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 131685438) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID131685438
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(C)cc4C)CC3)C2=O)cc1
InChIInChI=1S/C31H34N2O2/c1-22-8-11-25(12-9-22)20-33-21-27-7-5-4-6-26(27)19-31(30(33)35)14-16-32(17-15-31)29(34)28-13-10-23(2)18-24(28)3/h4-13,18H,14-17,19-21H2,1-3H3
InChIKeyTVCJCWBLCPFPTI-UHFFFAOYSA-N
XLogP5.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one with MolForge

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Related Compounds

2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685744
1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 155875277
1'-[2-(4-chlorophenyl)acetyl]-2-ethylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685454
1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 159318496
2-(cyclopropylmethyl)-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685415
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131682418
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685769
1-(2,4-dimethylbenzoyl)piperidin-4-one
CID 24709834
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

Frequently Asked Questions

What is the IUPAC name of 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 131685438) is 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is Cc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(C)cc4C)CC3)C2=O)cc1.
What is the InChIKey of 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is TVCJCWBLCPFPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-22-8-11-25(12-9-22)20-33-21-27-7-5-4-6-26(27)19-31(30(33)35)14-16-32(17-15-31)29(34)28-13-10-23(2)18-24(28)3/h4-13,18H,14-17,19-21H2,1-3H3.
What are the key properties of 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 466.63 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 131685438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).