3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one

C18H15ClF3NO2 — CID 161192957

IUPAC3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
SMILESO=C(CCc1cc(F)c(F)cc1Cl)[C@]1(F)CC[C@@H](O)c2ncccc21
InChIInChI=1S/C18H15ClF3NO2/c19-12-9-14(21)13(20)8-10(12)3-4-16(25)18(22)6-5-15(24)17-11(18)2-1-7-23-17/h1-2,7-9,15,24H,3-6H2/t15-,18+/m1/s1
InChIKeyUTYVJRMGFBGDNF-QAPCUYQASA-N
MW369.77 g/mol
LogP4.21
Rot. Bonds4

About 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one

3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one (PubChem CID 161192957) has the molecular formula C18H15ClF3NO2 and a molecular weight of 369.77 g/mol. Its IUPAC name is 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
PubChem CID161192957
Molecular FormulaC18H15ClF3NO2
Molecular Weight369.77 g/mol
Exact Mass369.07
IUPAC Name3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
SMILESO=C(CCc1cc(F)c(F)cc1Cl)[C@]1(F)CC[C@@H](O)c2ncccc21
InChIInChI=1S/C18H15ClF3NO2/c19-12-9-14(21)13(20)8-10(12)3-4-16(25)18(22)6-5-15(24)17-11(18)2-1-7-23-17/h1-2,7-9,15,24H,3-6H2/t15-,18+/m1/s1
InChIKeyUTYVJRMGFBGDNF-QAPCUYQASA-N
XLogP4.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-fluorophenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162075346
3-(2-chloro-4-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159302986
3-(2-chloro-6-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162235498
1-[(5S,8S)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]-3-(2-fluoro-6-methylphenyl)propan-1-one
CID 159682534
3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159218444
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
(5R,8R)-N-[(4-chloro-2-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429405
N-[(4-chloro-3-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663825
(5S,8S)-N-[(2-chloro-5-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429449
N-[(2-chloro-4-methylphenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663756
N-[(4-chlorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663787
(5S,8S)-N-[(2,4-difluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 135330653

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
The IUPAC name of 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) is 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one is O=C(CCc1cc(F)c(F)cc1Cl)[C@]1(F)CC[C@@H](O)c2ncccc21.
What is the InChIKey of 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
The InChIKey is UTYVJRMGFBGDNF-QAPCUYQASA-N. The full InChI is InChI=1S/C18H15ClF3NO2/c19-12-9-14(21)13(20)8-10(12)3-4-16(25)18(22)6-5-15(24)17-11(18)2-1-7-23-17/h1-2,7-9,15,24H,3-6H2/t15-,18+/m1/s1.
What are the key properties of 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one has a molecular weight of 369.77 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one is sourced from PubChem (CID 161192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).