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

C35H34N2O3 — CID 131685744

IUPAC2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)C2=O)cc1
InChIInChI=1S/C35H34N2O3/c1-26-11-13-27(14-12-26)24-37-25-30-8-6-5-7-29(30)23-35(34(37)39)19-21-36(22-20-35)33(38)28-15-17-32(18-16-28)40-31-9-3-2-4-10-31/h2-18H,19-25H2,1H3
InChIKeyASZXFPIFNITQDH-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.79
Rot. Bonds5

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

2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 131685744) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID131685744
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)C2=O)cc1
InChIInChI=1S/C35H34N2O3/c1-26-11-13-27(14-12-26)24-37-25-30-8-6-5-7-29(30)23-35(34(37)39)19-21-36(22-20-35)33(38)28-15-17-32(18-16-28)40-31-9-3-2-4-10-31/h2-18H,19-25H2,1H3
InChIKeyASZXFPIFNITQDH-UHFFFAOYSA-N
XLogP6.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685438
2-(cyclopropylmethyl)-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685415
1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 155875277
1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 159318496
1'-[2-(4-chlorophenyl)acetyl]-2-ethylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685454
1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685769
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
1'-(4-methylbenzoyl)spiro[1,4-dihydroquinoline-3,3'-azetidine]-2-one
CID 134790038
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
2-[2-(dimethylamino)ethyl]-7-(4-methylbenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97392951
1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131682418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 131685744) is 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is Cc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is ASZXFPIFNITQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-26-11-13-27(14-12-26)24-37-25-30-8-6-5-7-29(30)23-35(34(37)39)19-21-36(22-20-35)33(38)28-15-17-32(18-16-28)40-31-9-3-2-4-10-31/h2-18H,19-25H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 530.67 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 131685744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).