1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone

C17H25FN2O — CID 75520090

IUPAC1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)CCc2cccc(F)c2)CC1
InChIInChI=1S/C17H25FN2O/c1-14(7-8-16-5-3-6-17(18)13-16)19-9-4-10-20(12-11-19)15(2)21/h3,5-6,13-14H,4,7-12H2,1-2H3
InChIKeyGWLCWQLFGXOJCA-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 75520090) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID75520090
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)CCc2cccc(F)c2)CC1
InChIInChI=1S/C17H25FN2O/c1-14(7-8-16-5-3-6-17(18)13-16)19-9-4-10-20(12-11-19)15(2)21/h3,5-6,13-14H,4,7-12H2,1-2H3
InChIKeyGWLCWQLFGXOJCA-UHFFFAOYSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane
CID 86787373
(2R,6R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]-6-methylmorpholine-2-carboxamide
CID 98888148
methyl (2R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]morpholine-2-carboxylate
CID 98891679
tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate
CID 119040774
1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745
1-[4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 26401825
1-[4-(3-fluorophenyl)butan-2-yl]-4-(1,2,4-triazol-1-yl)piperidine
CID 86787384
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276
(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
CID 124609292
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone (CID 75520090) is 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(C)CCc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GWLCWQLFGXOJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-14(7-8-16-5-3-6-17(18)13-16)19-9-4-10-20(12-11-19)15(2)21/h3,5-6,13-14H,4,7-12H2,1-2H3.
What are the key properties of 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 292.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 75520090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).