4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one

C17H17FN2O2S — CID 26342463

IUPAC4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccs2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C17H17FN2O2S/c18-14-4-1-3-13(11-14)12-20-9-8-19(7-6-16(20)21)17(22)15-5-2-10-23-15/h1-5,10-11H,6-9,12H2
InChIKeyVCMZYLUJWKGLNX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.76
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one

4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 26342463) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
PubChem CID26342463
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccs2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C17H17FN2O2S/c18-14-4-1-3-13(11-14)12-20-9-8-19(7-6-16(20)21)17(22)15-5-2-10-23-15/h1-5,10-11H,6-9,12H2
InChIKeyVCMZYLUJWKGLNX-UHFFFAOYSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 26358500
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42371584
N-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46424833
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
N-[(3S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 42094331
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699625
(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022684
4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26327517
4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one
CID 7447150

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one (CID 26342463) is 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cccs2)CCN1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is VCMZYLUJWKGLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c18-14-4-1-3-13(11-14)12-20-9-8-19(7-6-16(20)21)17(22)15-5-2-10-23-15/h1-5,10-11H,6-9,12H2.
What are the key properties of 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one?
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 332.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26342463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).