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

C24H18N4O3 — CID 40671038

IUPAC(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(-n3ccnc3)cc2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N4O3/c29-24-19-3-1-2-4-20(19)26-23(16-5-7-17(8-6-16)27-12-11-25-14-27)28(24)18-9-10-21-22(13-18)31-15-30-21/h1-14,23,26H,15H2/t23-/m1/s1
InChIKeyHWNXBQAHPIYHNI-HSZRJFAPSA-N
MW410.43 g/mol
LogP4.37
Rot. Bonds3

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

(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 40671038) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID40671038
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(-n3ccnc3)cc2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N4O3/c29-24-19-3-1-2-4-20(19)26-23(16-5-7-17(8-6-16)27-12-11-25-14-27)28(24)18-9-10-21-22(13-18)31-15-30-21/h1-14,23,26H,15H2/t23-/m1/s1
InChIKeyHWNXBQAHPIYHNI-HSZRJFAPSA-N
XLogP4.37
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.37
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)-2-(4-imidazol-1-ylphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 40671026
(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-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
(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
(2S)-3-cyclopropyl-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 51429597
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679
(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
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 17421173

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one (CID 40671038) is (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccc(-n3ccnc3)cc2)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is HWNXBQAHPIYHNI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18N4O3/c29-24-19-3-1-2-4-20(19)26-23(16-5-7-17(8-6-16)27-12-11-25-14-27)28(24)18-9-10-21-22(13-18)31-15-30-21/h1-14,23,26H,15H2/t23-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 410.43 g/mol, XLogP of 4.37, 3 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-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40671038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).