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

C21H15FN2O3 — CID 9007630

IUPAC(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(F)cc2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15FN2O3/c22-14-7-5-13(6-8-14)20-23-17-4-2-1-3-16(17)21(25)24(20)15-9-10-18-19(11-15)27-12-26-18/h1-11,20,23H,12H2/t20-/m0/s1
InChIKeyYZXJRVYOEVLVTP-FQEVSTJZSA-N
MW362.36 g/mol
LogP4.33
Rot. Bonds2

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

(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007630) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007630
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(F)cc2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15FN2O3/c22-14-7-5-13(6-8-14)20-23-17-4-2-1-3-16(17)21(25)24(20)15-9-10-18-19(11-15)27-12-26-18/h1-11,20,23H,12H2/t20-/m0/s1
InChIKeyYZXJRVYOEVLVTP-FQEVSTJZSA-N
XLogP4.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.33
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-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
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 40671038
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
(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
(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-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (CID 9007630) is (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc(F)cc2)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is YZXJRVYOEVLVTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15FN2O3/c22-14-7-5-13(6-8-14)20-23-17-4-2-1-3-16(17)21(25)24(20)15-9-10-18-19(11-15)27-12-26-18/h1-11,20,23H,12H2/t20-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 362.36 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).