[3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone

C17H18FNOS — CID 73167790

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNOS/c18-15-8-6-13(7-9-15)14-4-1-2-10-19(12-14)17(20)16-5-3-11-21-16/h3,5-9,11,14H,1-2,4,10,12H2
InChIKeyQCLHUQQXVJVFIX-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.30
Rot. Bonds2

About [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone

[3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 73167790) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone
PubChem CID73167790
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNOS/c18-15-8-6-13(7-9-15)14-4-1-2-10-19(12-14)17(20)16-5-3-11-21-16/h3,5-9,11,14H,1-2,4,10,12H2
InChIKeyQCLHUQQXVJVFIX-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 2255653
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
N-(2-Phenylethyl)-2-thiophenecarboxamide
CID 728650
N-[2-(4-fluorophenyl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 1247475
4-benzoyl-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1479777
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
N-benzyl-N-(2-cyanoethyl)thiophene-2-carboxamide
CID 2813034
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-(2-thienyl)methanone
CID 489822
N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 697434
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
2-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 896320
Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
CID 574008

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone (CID 73167790) is [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is QCLHUQQXVJVFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c18-15-8-6-13(7-9-15)14-4-1-2-10-19(12-14)17(20)16-5-3-11-21-16/h3,5-9,11,14H,1-2,4,10,12H2.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone?
[3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 303.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 73167790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).