1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C17H23FN2O3 — CID 110806210

IUPAC1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(F)cc1C(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H23FN2O3/c1-12(2)16(21)19-7-4-8-20(10-9-19)17(22)14-11-13(18)5-6-15(14)23-3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeySNNIXWVGQKPWKW-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.16
Rot. Bonds3

About 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110806210) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110806210
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(F)cc1C(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H23FN2O3/c1-12(2)16(21)19-7-4-8-20(10-9-19)17(22)14-11-13(18)5-6-15(14)23-3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeySNNIXWVGQKPWKW-UHFFFAOYSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51211834
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800214
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736
(2,5-dimethylphenyl)-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110814877
[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 110802471
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714
(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810213
1-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804297
1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806238

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110806210) is 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is COc1ccc(F)cc1C(=O)N1CCCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is SNNIXWVGQKPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-12(2)16(21)19-7-4-8-20(10-9-19)17(22)14-11-13(18)5-6-15(14)23-3/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 322.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110806210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).