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

C18H16Cl2F2N2O3 — CID 142429325

IUPAC(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESO=C(NCc1c(F)cc(Cl)cc1Cl)[C@]1(F)CC[C@](O)(CO)c2ncccc21
InChIInChI=1S/C18H16Cl2F2N2O3/c19-10-6-13(20)11(14(21)7-10)8-24-16(26)18(22)4-3-17(27,9-25)15-12(18)2-1-5-23-15/h1-2,5-7,25,27H,3-4,8-9H2,(H,24,26)/t17-,18-/m0/s1
InChIKeyAEHSTNFPEVHAJL-ROUUACIJSA-N
MW417.24 g/mol
LogP2.98
Rot. Bonds4

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

(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (PubChem CID 142429325) has the molecular formula C18H16Cl2F2N2O3 and a molecular weight of 417.24 g/mol. Its IUPAC name is (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
PubChem CID142429325
Molecular FormulaC18H16Cl2F2N2O3
Molecular Weight417.24 g/mol
Exact Mass416.05
IUPAC Name(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESO=C(NCc1c(F)cc(Cl)cc1Cl)[C@]1(F)CC[C@](O)(CO)c2ncccc21
InChIInChI=1S/C18H16Cl2F2N2O3/c19-10-6-13(20)11(14(21)7-10)8-24-16(26)18(22)4-3-17(27,9-25)15-12(18)2-1-5-23-15/h1-2,5-7,25,27H,3-4,8-9H2,(H,24,26)/t17-,18-/m0/s1
InChIKeyAEHSTNFPEVHAJL-ROUUACIJSA-N
XLogP2.98
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-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-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (CID 142429325) is (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is O=C(NCc1c(F)cc(Cl)cc1Cl)[C@]1(F)CC[C@](O)(CO)c2ncccc21.
What is the InChIKey of (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is AEHSTNFPEVHAJL-ROUUACIJSA-N. The full InChI is InChI=1S/C18H16Cl2F2N2O3/c19-10-6-13(20)11(14(21)7-10)8-24-16(26)18(22)4-3-17(27,9-25)15-12(18)2-1-5-23-15/h1-2,5-7,25,27H,3-4,8-9H2,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 417.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 142429325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).