1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane

C23H23N5O5 — CID 172922905

IUPAC1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane
SMILESC.O=C1/C(=N\O)CCn2c(=O)[nH]c3cccc1c32.O=C1CCCn2c(=O)[nH]c3cccc1c32
InChIInChI=1S/C11H9N3O3.C11H10N2O2.CH4/c15-10-6-2-1-3-7-9(6)14(11(16)12-7)5-4-8(10)13-17;14-9-5-2-6-13-10-7(9)3-1-4-8(10)12-11(13)15;/h1-3,17H,4-5H2,(H,12,16);1,3-4H,2,5-6H2,(H,12,15);1H4/b13-8-;;
InChIKeyMFZRSIWSAIOVHL-KEZMYAPCSA-N
MW449.47 g/mol
LogP2.69
Rot. Bonds

About 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane

1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane (PubChem CID 172922905) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane.

Molecular Properties

Compound Name1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane
PubChem CID172922905
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane
SMILESC.O=C1/C(=N\O)CCn2c(=O)[nH]c3cccc1c32.O=C1CCCn2c(=O)[nH]c3cccc1c32
InChIInChI=1S/C11H9N3O3.C11H10N2O2.CH4/c15-10-6-2-1-3-7-9(6)14(11(16)12-7)5-4-8(10)13-17;14-9-5-2-6-13-10-7(9)3-1-4-8(10)12-11(13)15;/h1-3,17H,4-5H2,(H,12,16);1,3-4H,2,5-6H2,(H,12,15);1H4/b13-8-;;
InChIKeyMFZRSIWSAIOVHL-KEZMYAPCSA-N
XLogP2.69
TPSA142.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane?
The IUPAC name of 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane (CID 172922905) is 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane.
What is the SMILES notation for 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane?
The canonical SMILES for 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane is C.O=C1/C(=N\O)CCn2c(=O)[nH]c3cccc1c32.O=C1CCCn2c(=O)[nH]c3cccc1c32.
What is the InChIKey of 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane?
The InChIKey is MFZRSIWSAIOVHL-KEZMYAPCSA-N. The full InChI is InChI=1S/C11H9N3O3.C11H10N2O2.CH4/c15-10-6-2-1-3-7-9(6)14(11(16)12-7)5-4-8(10)13-17;14-9-5-2-6-13-10-7(9)3-1-4-8(10)12-11(13)15;/h1-3,17H,4-5H2,(H,12,16);1,3-4H,2,5-6H2,(H,12,15);1H4/b13-8-;;.
What are the key properties of 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane?
1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane has a molecular weight of 449.47 g/mol, XLogP of 2.69, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane is sourced from PubChem (CID 172922905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).