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

C18H17BrFNO2 — CID 159318532

IUPAC3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(Br)cc1F)[C@@H]1CC[C@H](O)c2ncccc21
InChIInChI=1S/C18H17BrFNO2/c19-12-5-3-11(15(20)10-12)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+/m1/s1
InChIKeyLDLOCUKRWHWVRB-DYVFJYSZSA-N
MW378.24 g/mol
LogP4.10
Rot. Bonds4

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

3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one (PubChem CID 159318532) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
PubChem CID159318532
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(Br)cc1F)[C@@H]1CC[C@H](O)c2ncccc21
InChIInChI=1S/C18H17BrFNO2/c19-12-5-3-11(15(20)10-12)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+/m1/s1
InChIKeyLDLOCUKRWHWVRB-DYVFJYSZSA-N
XLogP4.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663753
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-(2-chloro-4-fluorophenyl)-1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one
CID 161496659
N-[(4-chloro-2-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663760
N-[(2-chloro-4-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663821
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
3-(4-chloro-2-fluorophenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162075346
2-[4-[3-(4-bromo-2-fluorophenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 60622967
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809
3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 51127731

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one (CID 159318532) is 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one is O=C(CCc1ccc(Br)cc1F)[C@@H]1CC[C@H](O)c2ncccc21.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
The InChIKey is LDLOCUKRWHWVRB-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c19-12-5-3-11(15(20)10-12)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+/m1/s1.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one?
3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one has a molecular weight of 378.24 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-[(5R,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]propan-1-one is sourced from PubChem (CID 159318532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).