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

C18H16ClF3N2O3 — CID 156663751

IUPACN-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESO=C(NCc1c(F)cc(Cl)cc1F)C1(F)CCC(O)(CO)c2ncccc21
InChIInChI=1S/C18H16ClF3N2O3/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)
InChIKeyDGEHGDFURGMWFR-UHFFFAOYSA-N
MW400.78 g/mol
LogP2.47
Rot. Bonds4

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

N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (PubChem CID 156663751) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
PubChem CID156663751
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC NameN-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESO=C(NCc1c(F)cc(Cl)cc1F)C1(F)CCC(O)(CO)c2ncccc21
InChIInChI=1S/C18H16ClF3N2O3/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)
InChIKeyDGEHGDFURGMWFR-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (CID 156663751) is N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is O=C(NCc1c(F)cc(Cl)cc1F)C1(F)CCC(O)(CO)c2ncccc21.
What is the InChIKey of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is DGEHGDFURGMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/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).
What are the key properties of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
N-[(4-chloro-2,6-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 N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 156663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).