(5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide

C18H16ClF3N2O3 — CID 135330668

IUPAC(5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1Cl)[C@]1(F)CC[C@@](O)(CO)c2ncccc21
InChIInChI=1S/C18H16ClF3N2O3/c19-13-10(3-4-12(20)14(13)21)8-24-16(26)18(22)6-5-17(27,9-25)15-11(18)2-1-7-23-15/h1-4,7,25,27H,5-6,8-9H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyFDLYJVCMZZAOPD-MSOLQXFVSA-N
MW400.78 g/mol
LogP2.47
Rot. Bonds4

About (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide

(5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135330668) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
PubChem CID135330668
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name(5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1Cl)[C@]1(F)CC[C@@](O)(CO)c2ncccc21
InChIInChI=1S/C18H16ClF3N2O3/c19-13-10(3-4-12(20)14(13)21)8-24-16(26)18(22)6-5-17(27,9-25)15-11(18)2-1-7-23-15/h1-4,7,25,27H,5-6,8-9H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyFDLYJVCMZZAOPD-MSOLQXFVSA-N
XLogP2.47
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (CID 135330668) is (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is O=C(NCc1ccc(F)c(F)c1Cl)[C@]1(F)CC[C@@](O)(CO)c2ncccc21.
What is the InChIKey of (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is FDLYJVCMZZAOPD-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c19-13-10(3-4-12(20)14(13)21)8-24-16(26)18(22)6-5-17(27,9-25)15-11(18)2-1-7-23-15/h1-4,7,25,27H,5-6,8-9H2,(H,24,26)/t17-,18+/m1/s1.
What are the key properties of (5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 400.78 g/mol, XLogP of 2.47, 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-3,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135330668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).