1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide

C12H11N3O — CID 90882210

IUPAC1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide
SMILESNC(=O)C1=CN2CC=NC3=C2C(=C1)CC=C3
InChIInChI=1S/C12H11N3O/c13-12(16)9-6-8-2-1-3-10-11(8)15(7-9)5-4-14-10/h1,3-4,6-7H,2,5H2,(H2,13,16)
InChIKeyIABNLOLNAWWVKU-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.85
Rot. Bonds1

About 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide

1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide (PubChem CID 90882210) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide.

Molecular Properties

Compound Name1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide
PubChem CID90882210
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide
SMILESNC(=O)C1=CN2CC=NC3=C2C(=C1)CC=C3
InChIInChI=1S/C12H11N3O/c13-12(16)9-6-8-2-1-3-10-11(8)15(7-9)5-4-14-10/h1,3-4,6-7H,2,5H2,(H2,13,16)
InChIKeyIABNLOLNAWWVKU-UHFFFAOYSA-N
XLogP0.85
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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CID 141159981
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Frequently Asked Questions

What is the IUPAC name of 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide?
The IUPAC name of 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide (CID 90882210) is 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide.
What is the SMILES notation for 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide?
The canonical SMILES for 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide is NC(=O)C1=CN2CC=NC3=C2C(=C1)CC=C3.
What is the InChIKey of 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide?
The InChIKey is IABNLOLNAWWVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-12(16)9-6-8-2-1-3-10-11(8)15(7-9)5-4-14-10/h1,3-4,6-7H,2,5H2,(H2,13,16).
What are the key properties of 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide?
1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide has a molecular weight of 213.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaene-11-carboxamide is sourced from PubChem (CID 90882210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).