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

C23H28N2O3 — CID 155901788

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESCOc1ccc(CN2CCCC3(Cc4ccccc4CNC3=O)C2)cc1OC
InChIInChI=1S/C23H28N2O3/c1-27-20-9-8-17(12-21(20)28-2)15-25-11-5-10-23(16-25)13-18-6-3-4-7-19(18)14-24-22(23)26/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,24,26)
InChIKeySEMJBEYIMVZXGH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.16
Rot. Bonds4

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

1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (PubChem CID 155901788) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
PubChem CID155901788
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESCOc1ccc(CN2CCCC3(Cc4ccccc4CNC3=O)C2)cc1OC
InChIInChI=1S/C23H28N2O3/c1-27-20-9-8-17(12-21(20)28-2)15-25-11-5-10-23(16-25)13-18-6-3-4-7-19(18)14-24-22(23)26/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,24,26)
InChIKeySEMJBEYIMVZXGH-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The IUPAC name of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (CID 155901788) is 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.
What is the SMILES notation for 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The canonical SMILES for 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is COc1ccc(CN2CCCC3(Cc4ccccc4CNC3=O)C2)cc1OC.
What is the InChIKey of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The InChIKey is SEMJBEYIMVZXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-20-9-8-17(12-21(20)28-2)15-25-11-5-10-23(16-25)13-18-6-3-4-7-19(18)14-24-22(23)26/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,24,26).
What are the key properties of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one has a molecular weight of 380.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is sourced from PubChem (CID 155901788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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