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

C21H22N2O3 — CID 9007582

IUPAC(2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](C2CCCCC2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O3/c24-21-16-8-4-5-9-17(16)22-20(14-6-2-1-3-7-14)23(21)15-10-11-18-19(12-15)26-13-25-18/h4-5,8-12,14,20,22H,1-3,6-7,13H2/t20-/m1/s1
InChIKeyNPPWDFMSRMGNBK-HXUWFJFHSA-N
MW350.42 g/mol
LogP4.39
Rot. Bonds2

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

(2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one (PubChem CID 9007582) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one
PubChem CID9007582
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](C2CCCCC2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O3/c24-21-16-8-4-5-9-17(16)22-20(14-6-2-1-3-7-14)23(21)15-10-11-18-19(12-15)26-13-25-18/h4-5,8-12,14,20,22H,1-3,6-7,13H2/t20-/m1/s1
InChIKeyNPPWDFMSRMGNBK-HXUWFJFHSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(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
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(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
3-(1,3-benzodioxol-5-yl)-2-(3-ethyl-5-methyltriazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 167834696
2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 17435535
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 1043350

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one (CID 9007582) is (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](C2CCCCC2)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one?
The InChIKey is NPPWDFMSRMGNBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-21-16-8-4-5-9-17(16)22-20(14-6-2-1-3-7-14)23(21)15-10-11-18-19(12-15)26-13-25-18/h4-5,8-12,14,20,22H,1-3,6-7,13H2/t20-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one?
(2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one has a molecular weight of 350.42 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzodioxol-5-yl)-2-cyclohexyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).