(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one

C23H21N3O3 — CID 9007625

IUPAC(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H21N3O3/c1-25(2)16-9-7-15(8-10-16)22-24-19-6-4-3-5-18(19)23(27)26(22)17-11-12-20-21(13-17)29-14-28-20/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1
InChIKeyMWIQZPBQHUEDAA-QFIPXVFZSA-N
MW387.44 g/mol
LogP4.25
Rot. Bonds3

About (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9007625) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9007625
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H21N3O3/c1-25(2)16-9-7-15(8-10-16)22-24-19-6-4-3-5-18(19)23(27)26(22)17-11-12-20-21(13-17)29-14-28-20/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1
InChIKeyMWIQZPBQHUEDAA-QFIPXVFZSA-N
XLogP4.25
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-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-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679
(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 40671038
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 23323162
(2S)-2-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009074
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 1043350
2-[4-(dimethylamino)phenyl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 5084249

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one (CID 9007625) is (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one is CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is MWIQZPBQHUEDAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-25(2)16-9-7-15(8-10-16)22-24-19-6-4-3-5-18(19)23(27)26(22)17-11-12-20-21(13-17)29-14-28-20/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 387.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).