3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one

C18H17ClFNO2 — CID 161496659

IUPAC3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1Cl)[C@H]1CC[C@@H](O)c2ncccc21
InChIInChI=1S/C18H17ClFNO2/c19-15-10-12(20)5-3-11(15)4-7-16(22)13-6-8-17(23)18-14(13)2-1-9-21-18/h1-3,5,9-10,13,17,23H,4,6-8H2/t13-,17+/m0/s1
InChIKeyWGHJLADEUVZZFC-SUMWQHHRSA-N
MW333.79 g/mol
LogP3.99
Rot. Bonds4

About 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one

3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one (PubChem CID 161496659) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
PubChem CID161496659
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1Cl)[C@H]1CC[C@@H](O)c2ncccc21
InChIInChI=1S/C18H17ClFNO2/c19-15-10-12(20)5-3-11(15)4-7-16(22)13-6-8-17(23)18-14(13)2-1-9-21-18/h1-3,5,9-10,13,17,23H,4,6-8H2/t13-,17+/m0/s1
InChIKeyWGHJLADEUVZZFC-SUMWQHHRSA-N
XLogP3.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one with MolForge

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663821
1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
CID 158660839
1-[(5S,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
CID 158660838
3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
CID 159318532
N-[(2,4-dichlorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663898
(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 142429457
N-[(4-chloro-2-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663760
N-[(4-bromo-2-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663753
3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159218444
5-[3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoyl]-6,7-dihydro-5H-quinolin-8-one
CID 158854009
3-(2-chloro-4-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159302986
2-(2-chloro-4-fluorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 65408732

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one (CID 161496659) is 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one is O=C(CCc1ccc(F)cc1Cl)[C@H]1CC[C@@H](O)c2ncccc21.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
The InChIKey is WGHJLADEUVZZFC-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c19-15-10-12(20)5-3-11(15)4-7-16(22)13-6-8-17(23)18-14(13)2-1-9-21-18/h1-3,5,9-10,13,17,23H,4,6-8H2/t13-,17+/m0/s1.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one has a molecular weight of 333.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one is sourced from PubChem (CID 161496659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).