(6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one

C18H21F2N3O2 — CID 146624230

IUPAC(6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one
SMILESO=C1C2=C(NCN1C1CCOCC1)N[C@@H](c1cccc(F)c1)[C@@H](F)C2
InChIInChI=1S/C18H21F2N3O2/c19-12-3-1-2-11(8-12)16-15(20)9-14-17(22-16)21-10-23(18(14)24)13-4-6-25-7-5-13/h1-3,8,13,15-16,21-22H,4-7,9-10H2/t15-,16-/m0/s1
InChIKeyYYESZSINCCXXKD-HOTGVXAUSA-N
MW349.38 g/mol
LogP1.98
Rot. Bonds2

About (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one

(6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 146624230) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one
PubChem CID146624230
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name(6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one
SMILESO=C1C2=C(NCN1C1CCOCC1)N[C@@H](c1cccc(F)c1)[C@@H](F)C2
InChIInChI=1S/C18H21F2N3O2/c19-12-3-1-2-11(8-12)16-15(20)9-14-17(22-16)21-10-23(18(14)24)13-4-6-25-7-5-13/h1-3,8,13,15-16,21-22H,4-7,9-10H2/t15-,16-/m0/s1
InChIKeyYYESZSINCCXXKD-HOTGVXAUSA-N
XLogP1.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

4-(3-fluorophenyl)-1-(oxan-4-yl)-3-piperidin-4-ylimidazolidin-2-one
CID 69108988
(6S,7S)-3-cyclohexyl-6-fluoro-7-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 158911810
(4R,5S)-4-amino-5-(3-fluorophenyl)pyrrolidin-2-one
CID 95437342
(5R,6S)-5-amino-6-(3-fluorophenyl)piperidin-2-one
CID 95369037
4-(3-fluorophenyl)-3-methylazetidin-2-one
CID 114873177
3-[2-(3-chlorophenyl)piperazin-1-yl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 120771158
4-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-1-(oxan-4-yl)pyrazole
CID 126795936
(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 118719550
1-cyclopropylsulfonyl-2-(3-fluorophenyl)piperazine
CID 120764492
(4R)-4-(3-fluorophenyl)-1,3-oxazinan-2-one
CID 130642910
3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide
CID 169273771
[2-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamic acid
CID 138684995

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one (CID 146624230) is (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one is O=C1C2=C(NCN1C1CCOCC1)N[C@@H](c1cccc(F)c1)[C@@H](F)C2.
What is the InChIKey of (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YYESZSINCCXXKD-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-12-3-1-2-11(8-12)16-15(20)9-14-17(22-16)21-10-23(18(14)24)13-4-6-25-7-5-13/h1-3,8,13,15-16,21-22H,4-7,9-10H2/t15-,16-/m0/s1.
What are the key properties of (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one?
(6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 349.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-fluoro-7-(3-fluorophenyl)-3-(oxan-4-yl)-1,2,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146624230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).