3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one

C21H22Cl2FNO3S — CID 159538376

IUPAC3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)[C@]1(F)CC[C@@](O)(CSCCO)c2ncccc21
InChIInChI=1S/C21H22Cl2FNO3S/c22-15-5-3-14(17(23)12-15)4-6-18(27)21(24)8-7-20(28,13-29-11-10-26)19-16(21)2-1-9-25-19/h1-3,5,9,12,26,28H,4,6-8,10-11,13H2/t20-,21+/m1/s1
InChIKeyMDWQGUGOPSLPKV-RTWAWAEBSA-N
MW458.38 g/mol
LogP4.46
Rot. Bonds8

About 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one (PubChem CID 159538376) has the molecular formula C21H22Cl2FNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one
PubChem CID159538376
Molecular FormulaC21H22Cl2FNO3S
Molecular Weight458.38 g/mol
Exact Mass457.07
IUPAC Name3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)[C@]1(F)CC[C@@](O)(CSCCO)c2ncccc21
InChIInChI=1S/C21H22Cl2FNO3S/c22-15-5-3-14(17(23)12-15)4-6-18(27)21(24)8-7-20(28,13-29-11-10-26)19-16(21)2-1-9-25-19/h1-3,5,9,12,26,28H,4,6-8,10-11,13H2/t20-,21+/m1/s1
InChIKeyMDWQGUGOPSLPKV-RTWAWAEBSA-N
XLogP4.46
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one
CID 159721494
3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one
CID 162257098
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 160989894
3-(2-chloro-4-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159302986
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325
3-(4-chloro-2-fluorophenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162075346
(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 153407355
N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 156663751
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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one (CID 159538376) is 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)[C@]1(F)CC[C@@](O)(CSCCO)c2ncccc21.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one?
The InChIKey is MDWQGUGOPSLPKV-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22Cl2FNO3S/c22-15-5-3-14(17(23)12-15)4-6-18(27)21(24)8-7-20(28,13-29-11-10-26)19-16(21)2-1-9-25-19/h1-3,5,9,12,26,28H,4,6-8,10-11,13H2/t20-,21+/m1/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one has a molecular weight of 458.38 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one is sourced from PubChem (CID 159538376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).