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

C18H17ClF2N2O2 — CID 135331645

IUPAC(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@]1(F)CC[C@H](O)c2ncccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClF2N2O2/c1-10(12-5-4-11(20)9-14(12)19)23-17(25)18(21)7-6-15(24)16-13(18)3-2-8-22-16/h2-5,8-10,15,24H,6-7H2,1H3,(H,23,25)/t10-,15-,18-/m0/s1
InChIKeyMTBBSDMRVSCAMF-RNCGHPTOSA-N
MW366.80 g/mol
LogP3.74
Rot. Bonds3

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

(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide (PubChem CID 135331645) has the molecular formula C18H17ClF2N2O2 and a molecular weight of 366.80 g/mol. Its IUPAC name is (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
PubChem CID135331645
Molecular FormulaC18H17ClF2N2O2
Molecular Weight366.80 g/mol
Exact Mass366.09
IUPAC Name(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@]1(F)CC[C@H](O)c2ncccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClF2N2O2/c1-10(12-5-4-11(20)9-14(12)19)23-17(25)18(21)7-6-15(24)16-13(18)3-2-8-22-16/h2-5,8-10,15,24H,6-7H2,1H3,(H,23,25)/t10-,15-,18-/m0/s1
InChIKeyMTBBSDMRVSCAMF-RNCGHPTOSA-N
XLogP3.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,8R)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429452
(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
CID 142429467
(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 135331415
(5S,8S)-N-[(2-chloro-5-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429449
(5R,8S)-N-[2,4-dichloro-6-(difluoromethyl)phenyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 174109747
(5S,8S)-N-[(2,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 135330653
N-[(4-chloro-3-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663825
(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155433548
(5R,8R)-N-[(4-chloro-2-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429405
N-[(4-chlorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663787
(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide
CID 155433784
3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 161192957

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide (CID 135331645) is (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide is C[C@H](NC(=O)[C@]1(F)CC[C@H](O)c2ncccc21)c1ccc(F)cc1Cl.
What is the InChIKey of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide?
The InChIKey is MTBBSDMRVSCAMF-RNCGHPTOSA-N. The full InChI is InChI=1S/C18H17ClF2N2O2/c1-10(12-5-4-11(20)9-14(12)19)23-17(25)18(21)7-6-15(24)16-13(18)3-2-8-22-16/h2-5,8-10,15,24H,6-7H2,1H3,(H,23,25)/t10-,15-,18-/m0/s1.
What are the key properties of (5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide?
(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide has a molecular weight of 366.80 g/mol, XLogP of 3.74, 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-7,8-dihydro-6H-quinoline-5-carboxamide is sourced from PubChem (CID 135331645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).