6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide

C18H21FN2O2S — CID 97235808

IUPAC6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCS[C@H]1CCC[C@H]1N(C)C(=O)c1c[nH]c2c(C)cc(F)cc2c1=O
InChIInChI=1S/C18H21FN2O2S/c1-10-7-11(19)8-12-16(10)20-9-13(17(12)22)18(23)21(2)14-5-4-6-15(14)24-3/h7-9,14-15H,4-6H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyVOBYKKSSNQNFCG-CABCVRRESA-N
MW348.44 g/mol
LogP3.33
Rot. Bonds3

About 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide

6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 97235808) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID97235808
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCS[C@H]1CCC[C@H]1N(C)C(=O)c1c[nH]c2c(C)cc(F)cc2c1=O
InChIInChI=1S/C18H21FN2O2S/c1-10-7-11(19)8-12-16(10)20-9-13(17(12)22)18(23)21(2)14-5-4-6-15(14)24-3/h7-9,14-15H,4-6H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyVOBYKKSSNQNFCG-CABCVRRESA-N
XLogP3.33
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide (CID 97235808) is 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide is CS[C@H]1CCC[C@H]1N(C)C(=O)c1c[nH]c2c(C)cc(F)cc2c1=O.
What is the InChIKey of 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is VOBYKKSSNQNFCG-CABCVRRESA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-10-7-11(19)8-12-16(10)20-9-13(17(12)22)18(23)21(2)14-5-4-6-15(14)24-3/h7-9,14-15H,4-6H2,1-3H3,(H,20,22)/t14-,15+/m1/s1.
What are the key properties of 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide?
6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,8-dimethyl-N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 97235808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).