3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

C22H14F2N4O — CID 121275667

IUPAC3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1Cc1c(F)cc(-c2cccc3c2C=NC3)cc1F
InChIInChI=1S/C22H14F2N4O/c23-19-6-14(15-3-1-2-13-8-26-9-17(13)15)7-20(24)18(19)11-28-12-27-21-10-25-5-4-16(21)22(28)29/h1-7,9-10,12H,8,11H2
InChIKeyDPXHEFVDWKJFII-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.72
Rot. Bonds3

About 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 121275667) has the molecular formula C22H14F2N4O and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID121275667
Molecular FormulaC22H14F2N4O
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1Cc1c(F)cc(-c2cccc3c2C=NC3)cc1F
InChIInChI=1S/C22H14F2N4O/c23-19-6-14(15-3-1-2-13-8-26-9-17(13)15)7-20(24)18(19)11-28-12-27-21-10-25-5-4-16(21)22(28)29/h1-7,9-10,12H,8,11H2
InChIKeyDPXHEFVDWKJFII-UHFFFAOYSA-N
XLogP3.72
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 121275667) is 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2ccncc2ncn1Cc1c(F)cc(-c2cccc3c2C=NC3)cc1F.
What is the InChIKey of 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DPXHEFVDWKJFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O/c23-19-6-14(15-3-1-2-13-8-26-9-17(13)15)7-20(24)18(19)11-28-12-27-21-10-25-5-4-16(21)22(28)29/h1-7,9-10,12H,8,11H2.
What are the key properties of 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 388.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(1H-isoindol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 121275667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).