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

C19H19ClF2N2O2 — CID 142429467

IUPAC(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@]1(F)CC[C@](C)(O)c2ncccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClF2N2O2/c1-11(13-6-5-12(21)10-15(13)20)24-17(25)19(22)8-7-18(2,26)16-14(19)4-3-9-23-16/h3-6,9-11,26H,7-8H2,1-2H3,(H,24,25)/t11-,18-,19-/m0/s1
InChIKeyKBIJCAIXPANUGW-BKOMCJNNSA-N
MW380.82 g/mol
LogP3.92
Rot. Bonds3

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

(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (PubChem CID 142429467) has the molecular formula C19H19ClF2N2O2 and a molecular weight of 380.82 g/mol. Its IUPAC name is (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
PubChem CID142429467
Molecular FormulaC19H19ClF2N2O2
Molecular Weight380.82 g/mol
Exact Mass380.11
IUPAC Name(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@]1(F)CC[C@](C)(O)c2ncccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClF2N2O2/c1-11(13-6-5-12(21)10-15(13)20)24-17(25)19(22)8-7-18(2,26)16-14(19)4-3-9-23-16/h3-6,9-11,26H,7-8H2,1-2H3,(H,24,25)/t11-,18-,19-/m0/s1
InChIKeyKBIJCAIXPANUGW-BKOMCJNNSA-N
XLogP3.92
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (CID 142429467) is (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is C[C@H](NC(=O)[C@]1(F)CC[C@](C)(O)c2ncccc21)c1ccc(F)cc1Cl.
What is the InChIKey of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is KBIJCAIXPANUGW-BKOMCJNNSA-N. The full InChI is InChI=1S/C19H19ClF2N2O2/c1-11(13-6-5-12(21)10-15(13)20)24-17(25)19(22)8-7-18(2,26)16-14(19)4-3-9-23-16/h3-6,9-11,26H,7-8H2,1-2H3,(H,24,25)/t11-,18-,19-/m0/s1.
What are the key properties of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 380.82 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 142429467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).