1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone

C18H19FN2O2S — CID 60521453

IUPAC1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C18H19FN2O2S/c1-13(22)17-15(19)4-2-5-16(17)20-7-3-8-21(10-9-20)18(23)14-6-11-24-12-14/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyMQXQJTHWBGLZGY-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.44
Rot. Bonds3

About 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone

1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone (PubChem CID 60521453) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
PubChem CID60521453
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C18H19FN2O2S/c1-13(22)17-15(19)4-2-5-16(17)20-7-3-8-21(10-9-20)18(23)14-6-11-24-12-14/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyMQXQJTHWBGLZGY-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 60521376
[4-(2-methylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 18111082
1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 133314802
1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 61419831
1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone (CID 60521453) is 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone is CC(=O)c1c(F)cccc1N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone?
The InChIKey is MQXQJTHWBGLZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-13(22)17-15(19)4-2-5-16(17)20-7-3-8-21(10-9-20)18(23)14-6-11-24-12-14/h2,4-6,11-12H,3,7-10H2,1H3.
What are the key properties of 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone?
1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone is sourced from PubChem (CID 60521453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).