11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine

C11H9N7O — CID 57402161

IUPAC11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine
SMILESCn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIInChI=1S/C11H9N7O/c1-17-5-6-8(15-17)10-14-9(7-3-2-4-19-7)16-18(10)11(12)13-6/h2-5H,1H3,(H2,12,13)
InChIKeyYNPWLGCKDUFABF-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.85
Rot. Bonds1

About 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine

11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine (PubChem CID 57402161) has the molecular formula C11H9N7O and a molecular weight of 255.24 g/mol. Its IUPAC name is 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine.

Molecular Properties

Compound Name11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine
PubChem CID57402161
Molecular FormulaC11H9N7O
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine
SMILESCn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIInChI=1S/C11H9N7O/c1-17-5-6-8(15-17)10-14-9(7-3-2-4-19-7)16-18(10)11(12)13-6/h2-5H,1H3,(H2,12,13)
InChIKeyYNPWLGCKDUFABF-UHFFFAOYSA-N
XLogP0.85
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
The IUPAC name of 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine (CID 57402161) is 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine.
What is the SMILES notation for 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
The canonical SMILES for 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine is Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1.
What is the InChIKey of 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
The InChIKey is YNPWLGCKDUFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O/c1-17-5-6-8(15-17)10-14-9(7-3-2-4-19-7)16-18(10)11(12)13-6/h2-5H,1H3,(H2,12,13).
What are the key properties of 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine?
11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine has a molecular weight of 255.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-4-methyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-amine is sourced from PubChem (CID 57402161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).