10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H17N3O4 — CID 4622794

IUPAC10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1Cc1ccccc1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C18H17N3O4/c1-18-10-15(14-9-13(21(23)24)7-8-16(14)25-18)19-17(22)20(18)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,19,22)
InChIKeyMHVCYOZFMMKXHY-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.36
Rot. Bonds3

About 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 4622794) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID4622794
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1Cc1ccccc1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C18H17N3O4/c1-18-10-15(14-9-13(21(23)24)7-8-16(14)25-18)19-17(22)20(18)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,19,22)
InChIKeyMHVCYOZFMMKXHY-UHFFFAOYSA-N
XLogP3.36
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 102567329
9-methyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460316
(1S,9R)-10-(4-ethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6589419
10-(4-chlorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4193246
(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 866729
9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 3239988
10-(4-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 5060394
10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46248038
9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 16832743
10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 132587309
10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 71821201
methyl 4-[(1R,9S)-9-methyl-4-nitro-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
CID 98168213

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 4622794) is 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1Cc1ccccc1)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is MHVCYOZFMMKXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18-10-15(14-9-13(21(23)24)7-8-16(14)25-18)19-17(22)20(18)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,19,22).
What are the key properties of 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 339.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 4622794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).