7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H20FN3O3S — CID 136507759

IUPAC7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)nc2c1CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2
InChIInChI=1S/C22H20FN3O3S/c23-17-7-4-15(5-8-17)21-24-20-13-26(11-10-19(20)22(27)25-21)30(28,29)18-9-6-14-2-1-3-16(14)12-18/h4-9,12H,1-3,10-11,13H2,(H,24,25,27)
InChIKeyIKLALUBBIAYQPR-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.81
Rot. Bonds3

About 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136507759) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136507759
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)nc2c1CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2
InChIInChI=1S/C22H20FN3O3S/c23-17-7-4-15(5-8-17)21-24-20-13-26(11-10-19(20)22(27)25-21)30(28,29)18-9-6-14-2-1-3-16(14)12-18/h4-9,12H,1-3,10-11,13H2,(H,24,25,27)
InChIKeyIKLALUBBIAYQPR-UHFFFAOYSA-N
XLogP2.81
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136507759) is 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(F)cc2)nc2c1CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2.
What is the InChIKey of 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IKLALUBBIAYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-17-7-4-15(5-8-17)21-24-20-13-26(11-10-19(20)22(27)25-21)30(28,29)18-9-6-14-2-1-3-16(14)12-18/h4-9,12H,1-3,10-11,13H2,(H,24,25,27).
What are the key properties of 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 425.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136507759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).