(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide

C19H19ClF2N2O3 — CID 135331415

IUPAC(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESCC(NC(=O)[C@]1(F)CC[C@](O)(CO)c2ncccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClF2N2O3/c1-11(13-5-4-12(21)9-15(13)20)24-17(26)19(22)7-6-18(27,10-25)16-14(19)3-2-8-23-16/h2-5,8-9,11,25,27H,6-7,10H2,1H3,(H,24,26)/t11?,18-,19-/m0/s1
InChIKeyDBGKCELULYRXMJ-APBAQLNHSA-N
MW396.82 g/mol
LogP2.89
Rot. Bonds4

About (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide

(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135331415) has the molecular formula C19H19ClF2N2O3 and a molecular weight of 396.82 g/mol. Its IUPAC name is (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
PubChem CID135331415
Molecular FormulaC19H19ClF2N2O3
Molecular Weight396.82 g/mol
Exact Mass396.11
IUPAC Name(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESCC(NC(=O)[C@]1(F)CC[C@](O)(CO)c2ncccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClF2N2O3/c1-11(13-5-4-12(21)9-15(13)20)24-17(26)19(22)7-6-18(27,10-25)16-14(19)3-2-8-23-16/h2-5,8-9,11,25,27H,6-7,10H2,1H3,(H,24,26)/t11?,18-,19-/m0/s1
InChIKeyDBGKCELULYRXMJ-APBAQLNHSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-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,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (CID 135331415) is (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is CC(NC(=O)[C@]1(F)CC[C@](O)(CO)c2ncccc21)c1ccc(F)cc1Cl.
What is the InChIKey of (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is DBGKCELULYRXMJ-APBAQLNHSA-N. The full InChI is InChI=1S/C19H19ClF2N2O3/c1-11(13-5-4-12(21)9-15(13)20)24-17(26)19(22)7-6-18(27,10-25)16-14(19)3-2-8-23-16/h2-5,8-9,11,25,27H,6-7,10H2,1H3,(H,24,26)/t11?,18-,19-/m0/s1.
What are the key properties of (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 396.82 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135331415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).