1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone

C22H27NO3 — CID 99876857

IUPAC1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
SMILESCOc1ccc([C@@H]2CCCCN(C(=O)COCc3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO3/c1-25-21-12-10-19(11-13-21)20-9-5-6-14-23(15-20)22(24)17-26-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3/t20-/m1/s1
InChIKeyAWXFSYAGDPIFSN-HXUWFJFHSA-N
MW353.46 g/mol
LogP4.01
Rot. Bonds6

About 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone

1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone (PubChem CID 99876857) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
PubChem CID99876857
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
SMILESCOc1ccc([C@@H]2CCCCN(C(=O)COCc3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO3/c1-25-21-12-10-19(11-13-21)20-9-5-6-14-23(15-20)22(24)17-26-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3/t20-/m1/s1
InChIKeyAWXFSYAGDPIFSN-HXUWFJFHSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
CID 121146998
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone (CID 99876857) is 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone is COc1ccc([C@@H]2CCCCN(C(=O)COCc3ccccc3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone?
The InChIKey is AWXFSYAGDPIFSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-21-12-10-19(11-13-21)20-9-5-6-14-23(15-20)22(24)17-26-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone?
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone has a molecular weight of 353.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 99876857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).