4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one

C13H12N6O — CID 22757489

IUPAC4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
SMILESCc1cc2n(C)c(=O)c3cnc4c(cnn4C)c3n2n1
InChIInChI=1S/C13H12N6O/c1-7-4-10-17(2)13(20)9-5-14-12-8(6-15-18(12)3)11(9)19(10)16-7/h4-6H,1-3H3
InChIKeyZFCDPQXSCPOINJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.78
Rot. Bonds

About 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one

4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one (PubChem CID 22757489) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one.

Molecular Properties

Compound Name4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
PubChem CID22757489
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
SMILESCc1cc2n(C)c(=O)c3cnc4c(cnn4C)c3n2n1
InChIInChI=1S/C13H12N6O/c1-7-4-10-17(2)13(20)9-5-14-12-8(6-15-18(12)3)11(9)19(10)16-7/h4-6H,1-3H3
InChIKeyZFCDPQXSCPOINJ-UHFFFAOYSA-N
XLogP0.78
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The IUPAC name of 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one (CID 22757489) is 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one.
What is the SMILES notation for 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The canonical SMILES for 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one is Cc1cc2n(C)c(=O)c3cnc4c(cnn4C)c3n2n1.
What is the InChIKey of 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The InChIKey is ZFCDPQXSCPOINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-7-4-10-17(2)13(20)9-5-14-12-8(6-15-18(12)3)11(9)19(10)16-7/h4-6H,1-3H3.
What are the key properties of 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one has a molecular weight of 268.28 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,13-trimethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one is sourced from PubChem (CID 22757489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).