(7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C22H17N3O6 — CID 135670618

IUPAC(7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(-c4ccccc4)noc3C)nc2c1
InChIInChI=1S/C22H17N3O6/c1-12-18(19(25-31-12)13-6-4-3-5-7-13)22(28)30-11-17-23-16-10-14(21(27)29-2)8-9-15(16)20(26)24-17/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyGSTRGCQJBQKYJB-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.03
Rot. Bonds5

About (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

(7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 135670618) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID135670618
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name(7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(-c4ccccc4)noc3C)nc2c1
InChIInChI=1S/C22H17N3O6/c1-12-18(19(25-31-12)13-6-4-3-5-7-13)22(28)30-11-17-23-16-10-14(21(27)29-2)8-9-15(16)20(26)24-17/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyGSTRGCQJBQKYJB-UHFFFAOYSA-N
XLogP3.03
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 135670618) is (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(-c4ccccc4)noc3C)nc2c1.
What is the InChIKey of (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is GSTRGCQJBQKYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-12-18(19(25-31-12)13-6-4-3-5-7-13)22(28)30-11-17-23-16-10-14(21(27)29-2)8-9-15(16)20(26)24-17/h3-10H,11H2,1-2H3,(H,23,24,26).
What are the key properties of (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
(7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 419.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxycarbonyl-4-oxo-3H-quinazolin-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 135670618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).