(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one

C25H24N2O3 — CID 987243

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H24N2O3/c1-25(2,3)17-9-11-18(12-10-17)27-23(16-8-13-21-22(14-16)30-15-29-21)26-20-7-5-4-6-19(20)24(27)28/h4-14,23,26H,15H2,1-3H3/t23-/m0/s1
InChIKeyLVTKKCGLRCIEDG-QHCPKHFHSA-N
MW400.48 g/mol
LogP5.48
Rot. Bonds2

About (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 987243) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID987243
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H24N2O3/c1-25(2,3)17-9-11-18(12-10-17)27-23(16-8-13-21-22(14-16)30-15-29-21)26-20-7-5-4-6-19(20)24(27)28/h4-14,23,26H,15H2,1-3H3/t23-/m0/s1
InChIKeyLVTKKCGLRCIEDG-QHCPKHFHSA-N
XLogP5.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 1043350
(2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1420155
(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)-2-(4-tert-butylphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 7659372
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007675
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(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-tert-butylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one (CID 987243) is (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one is CC(C)(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-tert-butylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is LVTKKCGLRCIEDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-25(2,3)17-9-11-18(12-10-17)27-23(16-8-13-21-22(14-16)30-15-29-21)26-20-7-5-4-6-19(20)24(27)28/h4-14,23,26H,15H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 400.48 g/mol, XLogP of 5.48, 2 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-tert-butylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 987243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).