1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

C15H19F2NOS — CID 107456968

IUPAC1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc(F)c(F)c2)CCS1
InChIInChI=1S/C15H19F2NOS/c1-15(2)5-6-18(7-8-20-15)10-14(19)11-3-4-12(16)13(17)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXAIVKFOVQNMKST-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.37
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 107456968) has the molecular formula C15H19F2NOS and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
PubChem CID107456968
Molecular FormulaC15H19F2NOS
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc(F)c(F)c2)CCS1
InChIInChI=1S/C15H19F2NOS/c1-15(2)5-6-18(7-8-20-15)10-14(19)11-3-4-12(16)13(17)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXAIVKFOVQNMKST-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456799
1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456818
1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405385
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407
1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456966
1-[2-(3,4-difluorophenyl)-2-oxoethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319121
1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one
CID 62050662
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 54976721
1-(3-fluoro-4-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62052732
1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366424
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (CID 107456968) is 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is CC1(C)CCN(CC(=O)c2ccc(F)c(F)c2)CCS1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is XAIVKFOVQNMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NOS/c1-15(2)5-6-18(7-8-20-15)10-14(19)11-3-4-12(16)13(17)9-11/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 299.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 107456968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).