7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one

C26H35N3O3 — CID 54581963

IUPAC7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIInChI=1S/C26H35N3O3/c1-31-22-11-12-23-21(20-22)8-7-15-29(26(23)30)14-6-5-13-27-16-18-28(19-17-27)24-9-3-4-10-25(24)32-2/h3-4,9-12,20H,5-8,13-19H2,1-2H3
InChIKeyOLFPBASVCZUWSQ-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.69
Rot. Bonds8

About 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one

7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 54581963) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID54581963
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIInChI=1S/C26H35N3O3/c1-31-22-11-12-23-21(20-22)8-7-15-29(26(23)30)14-6-5-13-27-16-18-28(19-17-27)24-9-3-4-10-25(24)32-2/h3-4,9-12,20H,5-8,13-19H2,1-2H3
InChIKeyOLFPBASVCZUWSQ-UHFFFAOYSA-N
XLogP3.69
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

AR-C-239
CID 609483
Nan 190
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1-(4-Ethoxybenzoyl)-4-phenylpiperazine
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(2R)-1-(azepan-1-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 9803032
Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10811379
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 10939167
Azepan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797167

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 54581963) is 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one is COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O.
What is the InChIKey of 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is OLFPBASVCZUWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-31-22-11-12-23-21(20-22)8-7-15-29(26(23)30)14-6-5-13-27-16-18-28(19-17-27)24-9-3-4-10-25(24)32-2/h3-4,9-12,20H,5-8,13-19H2,1-2H3.
What are the key properties of 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 437.58 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 54581963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).