(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one

C23H20N2O5 — CID 9007679

IUPAC(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(OC)cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20N2O5/c1-27-16-9-14(10-17(12-16)28-2)22-24-19-6-4-3-5-18(19)23(26)25(22)15-7-8-20-21(11-15)30-13-29-20/h3-12,22,24H,13H2,1-2H3/t22-/m1/s1
InChIKeyKQVLTAKBWVGQGS-JOCHJYFZSA-N
MW404.42 g/mol
LogP4.20
Rot. Bonds4

About (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007679) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007679
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(OC)cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20N2O5/c1-27-16-9-14(10-17(12-16)28-2)22-24-19-6-4-3-5-18(19)23(26)25(22)15-7-8-20-21(11-15)30-13-29-20/h3-12,22,24H,13H2,1-2H3/t22-/m1/s1
InChIKeyKQVLTAKBWVGQGS-JOCHJYFZSA-N
XLogP4.20
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007675
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 38112608
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 1043350
(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 40671038

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9007679) is (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1cc(OC)cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is KQVLTAKBWVGQGS-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-27-16-9-14(10-17(12-16)28-2)22-24-19-6-4-3-5-18(19)23(26)25(22)15-7-8-20-21(11-15)30-13-29-20/h3-12,22,24H,13H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 404.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).