(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

C20H19BrN2O4 — CID 26638993

IUPAC(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc(Br)c3c(c2)OCO3)N1C[C@H]1CCCO1
InChIInChI=1S/C20H19BrN2O4/c21-15-8-12(9-17-18(15)27-11-26-17)19-22-16-6-2-1-5-14(16)20(24)23(19)10-13-4-3-7-25-13/h1-2,5-6,8-9,13,19,22H,3-4,7,10-11H2/t13-,19+/m1/s1
InChIKeyBOHMAYFVEBJQKT-YJYMSZOUSA-N
MW431.29 g/mol
LogP3.92
Rot. Bonds3

About (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 26638993) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID26638993
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc(Br)c3c(c2)OCO3)N1C[C@H]1CCCO1
InChIInChI=1S/C20H19BrN2O4/c21-15-8-12(9-17-18(15)27-11-26-17)19-22-16-6-2-1-5-14(16)20(24)23(19)10-13-4-3-7-25-13/h1-2,5-6,8-9,13,19,22H,3-4,7,10-11H2/t13-,19+/m1/s1
InChIKeyBOHMAYFVEBJQKT-YJYMSZOUSA-N
XLogP3.92
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9008743
2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 42919178
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778
(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40939971
(2R)-2-(4-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384441
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(2R)-2-naphthalen-1-yl-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638752
3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 24512406
(2R)-2-(5-methylthiophen-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198777
(2S)-2-(5-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198775
(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421
3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 26638993) is (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2cc(Br)c3c(c2)OCO3)N1C[C@H]1CCCO1.
What is the InChIKey of (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is BOHMAYFVEBJQKT-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-8-12(9-17-18(15)27-11-26-17)19-22-16-6-2-1-5-14(16)20(24)23(19)10-13-4-3-7-25-13/h1-2,5-6,8-9,13,19,22H,3-4,7,10-11H2/t13-,19+/m1/s1.
What are the key properties of (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 431.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 26638993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).