7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H16FN3O3S — CID 167942422

IUPAC7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CCN(S(=O)(=O)CCc1ccc(F)cc1)C2
InChIInChI=1S/C15H16FN3O3S/c16-12-3-1-11(2-4-12)6-8-23(21,22)19-7-5-13-14(9-19)17-10-18-15(13)20/h1-4,10H,5-9H2,(H,17,18,20)
InChIKeyLYNANKFZVSYECH-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.84
Rot. Bonds4

About 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 167942422) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID167942422
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CCN(S(=O)(=O)CCc1ccc(F)cc1)C2
InChIInChI=1S/C15H16FN3O3S/c16-12-3-1-11(2-4-12)6-8-23(21,22)19-7-5-13-14(9-19)17-10-18-15(13)20/h1-4,10H,5-9H2,(H,17,18,20)
InChIKeyLYNANKFZVSYECH-UHFFFAOYSA-N
XLogP0.84
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 167942422) is 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1CCN(S(=O)(=O)CCc1ccc(F)cc1)C2.
What is the InChIKey of 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LYNANKFZVSYECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c16-12-3-1-11(2-4-12)6-8-23(21,22)19-7-5-13-14(9-19)17-10-18-15(13)20/h1-4,10H,5-9H2,(H,17,18,20).
What are the key properties of 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 337.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)ethylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167942422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).