2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C22H16N4O3 — CID 136953408

IUPAC2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccccc1)N1Cc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2C1
InChIInChI=1S/C22H16N4O3/c27-20-18-8-9-23-11-19(18)24-22(25-20)29-17-7-6-15-12-26(13-16(15)10-17)21(28)14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25,27)
InChIKeyTWQVXTRIQBCXGT-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.27
Rot. Bonds3

About 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953408) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136953408
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccccc1)N1Cc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2C1
InChIInChI=1S/C22H16N4O3/c27-20-18-8-9-23-11-19(18)24-22(25-20)29-17-7-6-15-12-26(13-16(15)10-17)21(28)14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25,27)
InChIKeyTWQVXTRIQBCXGT-UHFFFAOYSA-N
XLogP3.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953408) is 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one is O=C(c1ccccc1)N1Cc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2C1.
What is the InChIKey of 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TWQVXTRIQBCXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-20-18-8-9-23-11-19(18)24-22(25-20)29-17-7-6-15-12-26(13-16(15)10-17)21(28)14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25,27).
What are the key properties of 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 384.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).