2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide

C24H18ClN3O5 — CID 15989328

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C24H18ClN3O5/c25-16-4-3-5-17(11-16)26-22(29)13-27-19-7-2-1-6-18(19)23(30)28(24(27)31)12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2,(H,26,29)
InChIKeyDCWWKPOUEZKLFR-UHFFFAOYSA-N
MW463.88 g/mol
LogP3.23
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 15989328) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide
PubChem CID15989328
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C24H18ClN3O5/c25-16-4-3-5-17(11-16)26-22(29)13-27-19-7-2-1-6-18(19)23(30)28(24(27)31)12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2,(H,26,29)
InChIKeyDCWWKPOUEZKLFR-UHFFFAOYSA-N
XLogP3.23
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide (CID 15989328) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide is O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is DCWWKPOUEZKLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c25-16-4-3-5-17(11-16)26-22(29)13-27-19-7-2-1-6-18(19)23(30)28(24(27)31)12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 463.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 15989328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).