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

C19H19ClF2N2O2 — CID 135330682

IUPAC(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide
SMILESCc1cnc2c(c1)[C@](F)(C(=O)NCc1ccc(F)cc1Cl)CC[C@]2(C)O
InChIInChI=1S/C19H19ClF2N2O2/c1-11-7-14-16(23-9-11)18(2,26)5-6-19(14,22)17(25)24-10-12-3-4-13(21)8-15(12)20/h3-4,7-9,26H,5-6,10H2,1-2H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyZQGMKBWBWACWML-OALUTQOASA-N
MW380.82 g/mol
LogP3.67
Rot. Bonds3

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

(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135330682) has the molecular formula C19H19ClF2N2O2 and a molecular weight of 380.82 g/mol. Its IUPAC name is (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide
PubChem CID135330682
Molecular FormulaC19H19ClF2N2O2
Molecular Weight380.82 g/mol
Exact Mass380.11
IUPAC Name(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide
SMILESCc1cnc2c(c1)[C@](F)(C(=O)NCc1ccc(F)cc1Cl)CC[C@]2(C)O
InChIInChI=1S/C19H19ClF2N2O2/c1-11-7-14-16(23-9-11)18(2,26)5-6-19(14,22)17(25)24-10-12-3-4-13(21)8-15(12)20/h3-4,7-9,26H,5-6,10H2,1-2H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyZQGMKBWBWACWML-OALUTQOASA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide (CID 135330682) is (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide is Cc1cnc2c(c1)[C@](F)(C(=O)NCc1ccc(F)cc1Cl)CC[C@]2(C)O.
What is the InChIKey of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is ZQGMKBWBWACWML-OALUTQOASA-N. The full InChI is InChI=1S/C19H19ClF2N2O2/c1-11-7-14-16(23-9-11)18(2,26)5-6-19(14,22)17(25)24-10-12-3-4-13(21)8-15(12)20/h3-4,7-9,26H,5-6,10H2,1-2H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 380.82 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-hydroxy-3,8-dimethyl-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).