1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one

C21H30N2O2 — CID 131898933

IUPAC1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCCC(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c24-20-11-5-2-6-14-22(20)17-13-21(25)23-15-7-10-19(12-16-23)18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2
InChIKeyIYRLJZGLZOVINR-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.58
Rot. Bonds4

About 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one

1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one (PubChem CID 131898933) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
PubChem CID131898933
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCCC(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c24-20-11-5-2-6-14-22(20)17-13-21(25)23-15-7-10-19(12-16-23)18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2
InChIKeyIYRLJZGLZOVINR-UHFFFAOYSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-oxo-3-[(3S,4S)-3-(2-oxo-2-piperidin-1-ylethyl)-4-phenoxypiperidin-1-yl]propyl]pyrrolidin-2-one
CID 110164646
1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
CID 90649286
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
CID 95174990
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one
CID 45227906
1-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 70708600
1-[3-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 124749731
N-methyl-2-(2-oxoazocan-1-yl)-N-(4-phenylcyclohexyl)acetamide
CID 55761544
1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one
CID 70756717
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one?
The IUPAC name of 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one (CID 131898933) is 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one.
What is the SMILES notation for 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one?
The canonical SMILES for 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CCCC(c2ccccc2)CC1.
What is the InChIKey of 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one?
The InChIKey is IYRLJZGLZOVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-20-11-5-2-6-14-22(20)17-13-21(25)23-15-7-10-19(12-16-23)18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2.
What are the key properties of 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one?
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one has a molecular weight of 342.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one is sourced from PubChem (CID 131898933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).