(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C14H18FNO3S — CID 124624079

IUPAC(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CC[C@@H](C)S(=O)(=O)CC1
InChIInChI=1S/C14H18FNO3S/c1-10-9-12(15)3-4-13(10)14(17)16-6-5-11(2)20(18,19)8-7-16/h3-4,9,11H,5-8H2,1-2H3/t11-/m1/s1
InChIKeyAVZDVFQTNFIJOL-LLVKDONJSA-N
MW299.37 g/mol
LogP1.78
Rot. Bonds1

About (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone

(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 124624079) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID124624079
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CC[C@@H](C)S(=O)(=O)CC1
InChIInChI=1S/C14H18FNO3S/c1-10-9-12(15)3-4-13(10)14(17)16-6-5-11(2)20(18,19)8-7-16/h3-4,9,11H,5-8H2,1-2H3/t11-/m1/s1
InChIKeyAVZDVFQTNFIJOL-LLVKDONJSA-N
XLogP1.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

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azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
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ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
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(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
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[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
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(4-fluoro-2-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
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1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
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(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 124624079) is (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone is Cc1cc(F)ccc1C(=O)N1CC[C@@H](C)S(=O)(=O)CC1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is AVZDVFQTNFIJOL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-10-9-12(15)3-4-13(10)14(17)16-6-5-11(2)20(18,19)8-7-16/h3-4,9,11H,5-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 124624079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).