(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

C20H19N3O6 — CID 40939971

IUPAC(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1C[C@@H]1CCCO1
InChIInChI=1S/C20H19N3O6/c24-20-13-5-1-2-6-15(13)21-19(22(20)10-12-4-3-7-27-12)14-8-17-18(29-11-28-17)9-16(14)23(25)26/h1-2,5-6,8-9,12,19,21H,3-4,7,10-11H2/t12-,19-/m0/s1
InChIKeyPVZISDJWMUWUAV-BUXKBTBVSA-N
MW397.39 g/mol
LogP3.07
Rot. Bonds4

About (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 40939971) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID40939971
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1C[C@@H]1CCCO1
InChIInChI=1S/C20H19N3O6/c24-20-13-5-1-2-6-15(13)21-19(22(20)10-12-4-3-7-27-12)14-8-17-18(29-11-28-17)9-16(14)23(25)26/h1-2,5-6,8-9,12,19,21H,3-4,7,10-11H2/t12-,19-/m0/s1
InChIKeyPVZISDJWMUWUAV-BUXKBTBVSA-N
XLogP3.07
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991
(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359600
(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011893
(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638993
(2R)-2-(2,4-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359987
(2R)-2-naphthalen-1-yl-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638752
3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 24512406
(2S)-2-(5-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198775
(2R)-2-(5-methylthiophen-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198777
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778
3-(oxolan-2-ylmethyl)-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 40939971) is (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1C[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is PVZISDJWMUWUAV-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-20-13-5-1-2-6-15(13)21-19(22(20)10-12-4-3-7-27-12)14-8-17-18(29-11-28-17)9-16(14)23(25)26/h1-2,5-6,8-9,12,19,21H,3-4,7,10-11H2/t12-,19-/m0/s1.
What are the key properties of (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 397.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40939971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).