3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one

C12H7N3O — CID 135393594

IUPAC3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one
SMILESO=c1nc2ccc3cccccnc3c2n1
InChIInChI=1S/C12H7N3O/c16-12-14-9-6-5-8-4-2-1-3-7-13-10(8)11(9)15-12/h1-7H/b2-1-,3-1-,4-2-,7-3-,8-4-,13-7-,13-10+
InChIKeyUTXOINLIKZWETM-LDXCPALTSA-N
MW209.21 g/mol
LogP1.54
Rot. Bonds

About 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one

3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one (PubChem CID 135393594) has the molecular formula C12H7N3O and a molecular weight of 209.21 g/mol. Its IUPAC name is 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one.

Molecular Properties

Compound Name3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one
PubChem CID135393594
Molecular FormulaC12H7N3O
Molecular Weight209.21 g/mol
Exact Mass209.06
IUPAC Name3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one
SMILESO=c1nc2ccc3cccccnc3c2n1
InChIInChI=1S/C12H7N3O/c16-12-14-9-6-5-8-4-2-1-3-7-13-10(8)11(9)15-12/h1-7H/b2-1-,3-1-,4-2-,7-3-,8-4-,13-7-,13-10+
InChIKeyUTXOINLIKZWETM-LDXCPALTSA-N
XLogP1.54
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one?
The IUPAC name of 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one (CID 135393594) is 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one.
What is the SMILES notation for 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one?
The canonical SMILES for 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one is O=c1nc2ccc3cccccnc3c2n1.
What is the InChIKey of 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one?
The InChIKey is UTXOINLIKZWETM-LDXCPALTSA-N. The full InChI is InChI=1S/C12H7N3O/c16-12-14-9-6-5-8-4-2-1-3-7-13-10(8)11(9)15-12/h1-7H/b2-1-,3-1-,4-2-,7-3-,8-4-,13-7-,13-10+.
What are the key properties of 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one?
3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one has a molecular weight of 209.21 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,15-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,7,9,11,13-heptaen-4-one is sourced from PubChem (CID 135393594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).