N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide

C38H31N3O4 — CID 118053184

IUPACN-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccccc3)cc(Oc3ccccc3)c2c(=O)n1CC1CCC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C38H31N3O4/c42-36(28-17-9-3-10-18-28)40-38-39-32-23-29(26-13-5-1-6-14-26)24-34(44-30-19-11-4-12-20-30)35(32)37(43)41(38)25-31-21-22-33(45-31)27-15-7-2-8-16-27/h1-20,23-24,31,33H,21-22,25H2,(H,39,40,42)
InChIKeyYJSQKEWABPTYHE-UHFFFAOYSA-N
MW593.68 g/mol
LogP8.03
Rot. Bonds8

About N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide

N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide (PubChem CID 118053184) has the molecular formula C38H31N3O4 and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
PubChem CID118053184
Molecular FormulaC38H31N3O4
Molecular Weight593.68 g/mol
Exact Mass593.23
IUPAC NameN-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(-c3ccccc3)cc(Oc3ccccc3)c2c(=O)n1CC1CCC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C38H31N3O4/c42-36(28-17-9-3-10-18-28)40-38-39-32-23-29(26-13-5-1-6-14-26)24-34(44-30-19-11-4-12-20-30)35(32)37(43)41(38)25-31-21-22-33(45-31)27-15-7-2-8-16-27/h1-20,23-24,31,33H,21-22,25H2,(H,39,40,42)
InChIKeyYJSQKEWABPTYHE-UHFFFAOYSA-N
XLogP8.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide?
The IUPAC name of N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide (CID 118053184) is N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide.
What is the SMILES notation for N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide?
The canonical SMILES for N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide is O=C(Nc1nc2cc(-c3ccccc3)cc(Oc3ccccc3)c2c(=O)n1CC1CCC(c2ccccc2)O1)c1ccccc1.
What is the InChIKey of N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide?
The InChIKey is YJSQKEWABPTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O4/c42-36(28-17-9-3-10-18-28)40-38-39-32-23-29(26-13-5-1-6-14-26)24-34(44-30-19-11-4-12-20-30)35(32)37(43)41(38)25-31-21-22-33(45-31)27-15-7-2-8-16-27/h1-20,23-24,31,33H,21-22,25H2,(H,39,40,42).
What are the key properties of N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide?
N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide has a molecular weight of 593.68 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-5-phenoxy-7-phenyl-3-[(5-phenyloxolan-2-yl)methyl]quinazolin-2-yl]benzamide is sourced from PubChem (CID 118053184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).