(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide

C19H19ClF2N2O3 — CID 142429461

IUPAC(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESC[C@]1(O)CC[C@@](F)(C(=O)NCc2c(Cl)cc(F)cc2CO)c2cccnc21
InChIInChI=1S/C19H19ClF2N2O3/c1-18(27)4-5-19(22,14-3-2-6-23-16(14)18)17(26)24-9-13-11(10-25)7-12(21)8-15(13)20/h2-3,6-8,25,27H,4-5,9-10H2,1H3,(H,24,26)/t18-,19-/m0/s1
InChIKeySXLAADMOXBNAKS-OALUTQOASA-N
MW396.82 g/mol
LogP2.85
Rot. Bonds4

About (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide

(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (PubChem CID 142429461) has the molecular formula C19H19ClF2N2O3 and a molecular weight of 396.82 g/mol. Its IUPAC name is (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
PubChem CID142429461
Molecular FormulaC19H19ClF2N2O3
Molecular Weight396.82 g/mol
Exact Mass396.11
IUPAC Name(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESC[C@]1(O)CC[C@@](F)(C(=O)NCc2c(Cl)cc(F)cc2CO)c2cccnc21
InChIInChI=1S/C19H19ClF2N2O3/c1-18(27)4-5-19(22,14-3-2-6-23-16(14)18)17(26)24-9-13-11(10-25)7-12(21)8-15(13)20/h2-3,6-8,25,27H,4-5,9-10H2,1H3,(H,24,26)/t18-,19-/m0/s1
InChIKeySXLAADMOXBNAKS-OALUTQOASA-N
XLogP2.85
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (CID 142429461) is (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is C[C@]1(O)CC[C@@](F)(C(=O)NCc2c(Cl)cc(F)cc2CO)c2cccnc21.
What is the InChIKey of (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is SXLAADMOXBNAKS-OALUTQOASA-N. The full InChI is InChI=1S/C19H19ClF2N2O3/c1-18(27)4-5-19(22,14-3-2-6-23-16(14)18)17(26)24-9-13-11(10-25)7-12(21)8-15(13)20/h2-3,6-8,25,27H,4-5,9-10H2,1H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 396.82 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 142429461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).