1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide

C12H11N3O — CID 23441209

IUPAC1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide
SMILESNC(=O)C1=CN2C=CNc3cccc(c32)C1
InChIInChI=1S/C12H11N3O/c13-12(16)9-6-8-2-1-3-10-11(8)15(7-9)5-4-14-10/h1-5,7,14H,6H2,(H2,13,16)
InChIKeyKFQXVQWSJWSZER-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.32
Rot. Bonds1

About 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide

1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide (PubChem CID 23441209) 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-2,5,7,9(13),11-pentaene-11-carboxamide.

Molecular Properties

Compound Name1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide
PubChem CID23441209
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide
SMILESNC(=O)C1=CN2C=CNc3cccc(c32)C1
InChIInChI=1S/C12H11N3O/c13-12(16)9-6-8-2-1-3-10-11(8)15(7-9)5-4-14-10/h1-5,7,14H,6H2,(H2,13,16)
InChIKeyKFQXVQWSJWSZER-UHFFFAOYSA-N
XLogP1.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide?
The IUPAC name of 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide (CID 23441209) is 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide.
What is the SMILES notation for 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide?
The canonical SMILES for 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide is NC(=O)C1=CN2C=CNc3cccc(c32)C1.
What is the InChIKey of 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide?
The InChIKey is KFQXVQWSJWSZER-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/h1-5,7,14H,6H2,(H2,13,16).
What are the key properties of 1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide?
1,4-diazatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxamide has a molecular weight of 213.24 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 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-2,5,7,9(13),11-pentaene-11-carboxamide is sourced from PubChem (CID 23441209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).