3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one

C18H17Cl2FN2O2 — CID 162257098

IUPAC3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one
SMILESC[C@]1(O)CC[C@@](F)(C(=O)CCc2ncc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C18H17Cl2FN2O2/c1-17(25)6-7-18(21,12-3-2-8-22-16(12)17)15(24)5-4-14-13(20)9-11(19)10-23-14/h2-3,8-10,25H,4-7H2,1H3/t17-,18-/m0/s1
InChIKeyZYSVWPVGRXEXIS-ROUUACIJSA-N
MW383.25 g/mol
LogP4.15
Rot. Bonds4

About 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one

3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one (PubChem CID 162257098) has the molecular formula C18H17Cl2FN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one
PubChem CID162257098
Molecular FormulaC18H17Cl2FN2O2
Molecular Weight383.25 g/mol
Exact Mass382.07
IUPAC Name3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one
SMILESC[C@]1(O)CC[C@@](F)(C(=O)CCc2ncc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C18H17Cl2FN2O2/c1-17(25)6-7-18(21,12-3-2-8-22-16(12)17)15(24)5-4-14-13(20)9-11(19)10-23-14/h2-3,8-10,25H,4-7H2,1H3/t17-,18-/m0/s1
InChIKeyZYSVWPVGRXEXIS-ROUUACIJSA-N
XLogP4.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one?
The IUPAC name of 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) is 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one is C[C@]1(O)CC[C@@](F)(C(=O)CCc2ncc(Cl)cc2Cl)c2cccnc21.
What is the InChIKey of 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one?
The InChIKey is ZYSVWPVGRXEXIS-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O2/c1-17(25)6-7-18(21,12-3-2-8-22-16(12)17)15(24)5-4-14-13(20)9-11(19)10-23-14/h2-3,8-10,25H,4-7H2,1H3/t17-,18-/m0/s1.
What are the key properties of 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one?
3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one has a molecular weight of 383.25 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-pyridinyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinolin-5-yl]propan-1-one is sourced from PubChem (CID 162257098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).