6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

C21H18ClFN2O6 — CID 155925312

IUPAC6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H18ClFN2O6/c22-10-1-6-15-13(7-10)17(27)14(20(30)24-12-4-2-11(23)3-5-12)8-25(15)21-19(29)18(28)16(9-26)31-21/h1-8,16,18-19,21,26,28-29H,9H2,(H,24,30)/t16-,18-,19-,21-/m1/s1
InChIKeyHXTLDLHWFUPJHK-XLBJILASSA-N
MW448.83 g/mol
LogP1.66
Rot. Bonds4

About 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide (PubChem CID 155925312) has the molecular formula C21H18ClFN2O6 and a molecular weight of 448.83 g/mol. Its IUPAC name is 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
PubChem CID155925312
Molecular FormulaC21H18ClFN2O6
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H18ClFN2O6/c22-10-1-6-15-13(7-10)17(27)14(20(30)24-12-4-2-11(23)3-5-12)8-25(15)21-19(29)18(28)16(9-26)31-21/h1-8,16,18-19,21,26,28-29H,9H2,(H,24,30)/t16-,18-,19-,21-/m1/s1
InChIKeyHXTLDLHWFUPJHK-XLBJILASSA-N
XLogP1.66
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide (CID 155925312) is 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide is O=C(Nc1ccc(F)cc1)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is HXTLDLHWFUPJHK-XLBJILASSA-N. The full InChI is InChI=1S/C21H18ClFN2O6/c22-10-1-6-15-13(7-10)17(27)14(20(30)24-12-4-2-11(23)3-5-12)8-25(15)21-19(29)18(28)16(9-26)31-21/h1-8,16,18-19,21,26,28-29H,9H2,(H,24,30)/t16-,18-,19-,21-/m1/s1.
What are the key properties of 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 448.83 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155925312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).