[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C17H23FN2O2 — CID 134046835

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c18-15-6-4-14(5-7-15)13-19-8-2-9-20(11-10-19)17(21)16-3-1-12-22-16/h4-7,16H,1-3,8-13H2
InChIKeyNMOHMTPAXIQWJV-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.04
Rot. Bonds3

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 134046835) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID134046835
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c18-15-6-4-14(5-7-15)13-19-8-2-9-20(11-10-19)17(21)16-3-1-12-22-16/h4-7,16H,1-3,8-13H2
InChIKeyNMOHMTPAXIQWJV-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 49229106
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 32513873
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
[(2R)-oxolan-2-yl]-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 42190251
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438
[(2R)-oxolan-2-yl]-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134714404
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 134046835) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is NMOHMTPAXIQWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c18-15-6-4-14(5-7-15)13-19-8-2-9-20(11-10-19)17(21)16-3-1-12-22-16/h4-7,16H,1-3,8-13H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 306.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 134046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).