11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C8H7N7O — CID 66489926

IUPAC11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(N)cnc3n2n1
InChIInChI=1S/C8H7N7O/c1-4-12-8-10-2-5-6(15(8)13-4)11-3-14(9)7(5)16/h2-3H,9H2,1H3
InChIKeyNQJZIOMWBRZJIJ-UHFFFAOYSA-N
MW217.19 g/mol
LogP-1.14
Rot. Bonds

About 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66489926) has the molecular formula C8H7N7O and a molecular weight of 217.19 g/mol. Its IUPAC name is 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66489926
Molecular FormulaC8H7N7O
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(N)cnc3n2n1
InChIInChI=1S/C8H7N7O/c1-4-12-8-10-2-5-6(15(8)13-4)11-3-14(9)7(5)16/h2-3H,9H2,1H3
InChIKeyNQJZIOMWBRZJIJ-UHFFFAOYSA-N
XLogP-1.14
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66489926) is 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncc3c(=O)n(N)cnc3n2n1.
What is the InChIKey of 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is NQJZIOMWBRZJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N7O/c1-4-12-8-10-2-5-6(15(8)13-4)11-3-14(9)7(5)16/h2-3H,9H2,1H3.
What are the key properties of 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 217.19 g/mol, XLogP of -1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-4-methyl-2,3,5,7,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66489926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).