2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one

C19H16F2N4O3 — CID 121362117

IUPAC2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1nc2cnccc2c(=O)n1C
InChIInChI=1S/C19H16F2N4O3/c1-10(26)11-4-3-5-14-16(11)19(20,21)18(28)25(14)9-15-23-13-8-22-7-6-12(13)17(27)24(15)2/h3-8,10,26H,9H2,1-2H3/t10-/m0/s1
InChIKeyQZHHENCQPORGPI-JTQLQIEISA-N
MW386.36 g/mol
LogP2.02
Rot. Bonds3

About 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one

2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 121362117) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID121362117
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1nc2cnccc2c(=O)n1C
InChIInChI=1S/C19H16F2N4O3/c1-10(26)11-4-3-5-14-16(11)19(20,21)18(28)25(14)9-15-23-13-8-22-7-6-12(13)17(27)24(15)2/h3-8,10,26H,9H2,1-2H3/t10-/m0/s1
InChIKeyQZHHENCQPORGPI-JTQLQIEISA-N
XLogP2.02
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one (CID 121362117) is 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1nc2cnccc2c(=O)n1C.
What is the InChIKey of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QZHHENCQPORGPI-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F2N4O3/c1-10(26)11-4-3-5-14-16(11)19(20,21)18(28)25(14)9-15-23-13-8-22-7-6-12(13)17(27)24(15)2/h3-8,10,26H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one?
2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 386.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-3-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 121362117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).