3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one

C28H26N4O2 — CID 44515404

IUPAC3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one
SMILESCc1nc2cc(-c3noc(CC(C)C)n3)ccc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N4O2/c1-18(2)16-25-30-27(31-34-25)22-14-15-23-24(17-22)29-19(3)32(28(23)33)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,17-18,26H,16H2,1-3H3
InChIKeyWPFPKLVYTULUAE-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.59
Rot. Bonds6

About 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one

3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one (PubChem CID 44515404) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one
PubChem CID44515404
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one
SMILESCc1nc2cc(-c3noc(CC(C)C)n3)ccc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N4O2/c1-18(2)16-25-30-27(31-34-25)22-14-15-23-24(17-22)29-19(3)32(28(23)33)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,17-18,26H,16H2,1-3H3
InChIKeyWPFPKLVYTULUAE-UHFFFAOYSA-N
XLogP5.59
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one?
The IUPAC name of 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one (CID 44515404) is 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one?
The canonical SMILES for 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one is Cc1nc2cc(-c3noc(CC(C)C)n3)ccc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one?
The InChIKey is WPFPKLVYTULUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18(2)16-25-30-27(31-34-25)22-14-15-23-24(17-22)29-19(3)32(28(23)33)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,17-18,26H,16H2,1-3H3.
What are the key properties of 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one?
3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one has a molecular weight of 450.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-7-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]quinazolin-4-one is sourced from PubChem (CID 44515404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).