(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one

C21H14FN3O5 — CID 9011893

IUPAC(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O5/c22-12-5-7-13(8-6-12)24-20(23-16-4-2-1-3-14(16)21(24)26)15-9-18-19(30-11-29-18)10-17(15)25(27)28/h1-10,20,23H,11H2/t20-/m1/s1
InChIKeyQQVVOFCKHLFRNI-HXUWFJFHSA-N
MW407.36 g/mol
LogP4.23
Rot. Bonds3

About (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one

(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011893) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
PubChem CID9011893
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Name(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O5/c22-12-5-7-13(8-6-12)24-20(23-16-4-2-1-3-14(16)21(24)26)15-9-18-19(30-11-29-18)10-17(15)25(27)28/h1-10,20,23H,11H2/t20-/m1/s1
InChIKeyQQVVOFCKHLFRNI-HXUWFJFHSA-N
XLogP4.23
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 34852320
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40939971
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 135619010
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011989
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one (CID 9011893) is (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(F)cc1.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QQVVOFCKHLFRNI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H14FN3O5/c22-12-5-7-13(8-6-12)24-20(23-16-4-2-1-3-14(16)21(24)26)15-9-18-19(30-11-29-18)10-17(15)25(27)28/h1-10,20,23H,11H2/t20-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 407.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).