(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

C24H22N2O3 — CID 1043350

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22N2O3/c1-15(2)16-7-10-18(11-8-16)26-23(17-9-12-21-22(13-17)29-14-28-21)25-20-6-4-3-5-19(20)24(26)27/h3-13,15,23,25H,14H2,1-2H3/t23-/m0/s1
InChIKeyPPPWYHXTDUKEEP-QHCPKHFHSA-N
MW386.45 g/mol
LogP5.31
Rot. Bonds3

About (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 1043350) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID1043350
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22N2O3/c1-15(2)16-7-10-18(11-8-16)26-23(17-9-12-21-22(13-17)29-14-28-21)25-20-6-4-3-5-19(20)24(26)27/h3-13,15,23,25H,14H2,1-2H3/t23-/m0/s1
InChIKeyPPPWYHXTDUKEEP-QHCPKHFHSA-N
XLogP5.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1420155
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
(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
2-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687415
(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
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one (CID 1043350) is (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one is CC(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is PPPWYHXTDUKEEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15(2)16-7-10-18(11-8-16)26-23(17-9-12-21-22(13-17)29-14-28-21)25-20-6-4-3-5-19(20)24(26)27/h3-13,15,23,25H,14H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 386.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 1043350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).