1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone

C21H23FN2O2 — CID 110798668

IUPAC1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O2/c22-19-10-5-4-9-18(19)16-21(26)24-12-6-11-23(13-14-24)20(25)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyUHYCVTRHQAYTLR-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone

1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 110798668) has the molecular formula C21H23FN2O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID110798668
Molecular FormulaC21H23FN2O2
Molecular Weight354.42 g/mol
Exact Mass354.17
IUPAC Name1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O2/c22-19-10-5-4-9-18(19)16-21(26)24-12-6-11-23(13-14-24)20(25)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyUHYCVTRHQAYTLR-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-phenylethanone
CID 46028682
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone (CID 110798668) is 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCN(C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is UHYCVTRHQAYTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-19-10-5-4-9-18(19)16-21(26)24-12-6-11-23(13-14-24)20(25)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 354.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 110798668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).