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

C22H17N3O5 — CID 9011817

IUPAC(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1Cc1ccccc1
InChIInChI=1S/C22H17N3O5/c26-22-15-8-4-5-9-17(15)23-21(24(22)12-14-6-2-1-3-7-14)16-10-19-20(30-13-29-19)11-18(16)25(27)28/h1-11,21,23H,12-13H2/t21-/m1/s1
InChIKeyAMWXTFTWTJNPHA-OAQYLSRUSA-N
MW403.39 g/mol
LogP4.09
Rot. Bonds4

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

(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011817) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
PubChem CID9011817
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1Cc1ccccc1
InChIInChI=1S/C22H17N3O5/c26-22-15-8-4-5-9-17(15)23-21(24(22)12-14-6-2-1-3-7-14)16-10-19-20(30-13-29-19)11-18(16)25(27)28/h1-11,21,23H,12-13H2/t21-/m1/s1
InChIKeyAMWXTFTWTJNPHA-OAQYLSRUSA-N
XLogP4.09
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.09
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

(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40939971
(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827
(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011893
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338
(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 135619010
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 9011805
3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 5134297
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one (CID 9011817) is (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1Cc1ccccc1.
What is the InChIKey of (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is AMWXTFTWTJNPHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-22-15-8-4-5-9-17(15)23-21(24(22)12-14-6-2-1-3-7-14)16-10-19-20(30-13-29-19)11-18(16)25(27)28/h1-11,21,23H,12-13H2/t21-/m1/s1.
What are the key properties of (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one?
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 403.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).