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

C19H19Cl2FN2O3 — CID 135330756

IUPAC(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESCc1cnc2c(c1)[C@](F)(C(=O)NCc1ccc(Cl)cc1Cl)CC[C@@]2(O)CO
InChIInChI=1S/C19H19Cl2FN2O3/c1-11-6-14-16(23-8-11)18(27,10-25)4-5-19(14,22)17(26)24-9-12-2-3-13(20)7-15(12)21/h2-3,6-8,25,27H,4-5,9-10H2,1H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyCOXRTRHHEAJMAM-MOPGFXCFSA-N
MW413.28 g/mol
LogP3.15
Rot. Bonds4

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

(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135330756) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide
PubChem CID135330756
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESCc1cnc2c(c1)[C@](F)(C(=O)NCc1ccc(Cl)cc1Cl)CC[C@@]2(O)CO
InChIInChI=1S/C19H19Cl2FN2O3/c1-11-6-14-16(23-8-11)18(27,10-25)4-5-19(14,22)17(26)24-9-12-2-3-13(20)7-15(12)21/h2-3,6-8,25,27H,4-5,9-10H2,1H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyCOXRTRHHEAJMAM-MOPGFXCFSA-N
XLogP3.15
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 153407355
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325
(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155454214
(5S,8R)-N-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
CID 155454258
N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 156663751
(5S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-oxo-6,7-dihydroquinoline-5-carboxamide
CID 142429476
(5R)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxamide
CID 155433742
N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663781
N-[(2-chloro-4-methylphenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663756
2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane
CID 161242049
(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 135331415
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one
CID 159538376

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide (CID 135330756) is (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide is Cc1cnc2c(c1)[C@](F)(C(=O)NCc1ccc(Cl)cc1Cl)CC[C@@]2(O)CO.
What is the InChIKey of (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is COXRTRHHEAJMAM-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O3/c1-11-6-14-16(23-8-11)18(27,10-25)4-5-19(14,22)17(26)24-9-12-2-3-13(20)7-15(12)21/h2-3,6-8,25,27H,4-5,9-10H2,1H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 413.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135330756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).