2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one

C25H20FN3OS — CID 11604377

IUPAC2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
SMILESCC1(C)CCc2nc(-c3ncc(-c4cc(F)cc(-c5ccccn5)c4)s3)ccc2C1=O
InChIInChI=1S/C25H20FN3OS/c1-25(2)9-8-20-18(23(25)30)6-7-21(29-20)24-28-14-22(31-24)16-11-15(12-17(26)13-16)19-5-3-4-10-27-19/h3-7,10-14H,8-9H2,1-2H3
InChIKeyLNSQVFNORVJCBR-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.23
Rot. Bonds3

About 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one

2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one (PubChem CID 11604377) has the molecular formula C25H20FN3OS and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
PubChem CID11604377
Molecular FormulaC25H20FN3OS
Molecular Weight429.52 g/mol
Exact Mass429.13
IUPAC Name2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
SMILESCC1(C)CCc2nc(-c3ncc(-c4cc(F)cc(-c5ccccn5)c4)s3)ccc2C1=O
InChIInChI=1S/C25H20FN3OS/c1-25(2)9-8-20-18(23(25)30)6-7-21(29-20)24-28-14-22(31-24)16-11-15(12-17(26)13-16)19-5-3-4-10-27-19/h3-7,10-14H,8-9H2,1-2H3
InChIKeyLNSQVFNORVJCBR-UHFFFAOYSA-N
XLogP6.23
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
The IUPAC name of 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one (CID 11604377) is 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
The canonical SMILES for 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one is CC1(C)CCc2nc(-c3ncc(-c4cc(F)cc(-c5ccccn5)c4)s3)ccc2C1=O.
What is the InChIKey of 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
The InChIKey is LNSQVFNORVJCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3OS/c1-25(2)9-8-20-18(23(25)30)6-7-21(29-20)24-28-14-22(31-24)16-11-15(12-17(26)13-16)19-5-3-4-10-27-19/h3-7,10-14H,8-9H2,1-2H3.
What are the key properties of 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one has a molecular weight of 429.52 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one is sourced from PubChem (CID 11604377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).