8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene

C12H9N3O — CID 118198806

IUPAC8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
SMILESc1ccc2c(c1)CC1Oc3nccnc3N21
InChIInChI=1S/C12H9N3O/c1-2-4-9-8(3-1)7-10-15(9)11-12(16-10)14-6-5-13-11/h1-6,10H,7H2
InChIKeyBEHXNSVQUJKLHP-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.89
Rot. Bonds

About 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene

8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene (PubChem CID 118198806) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene.

Molecular Properties

Compound Name8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
PubChem CID118198806
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
SMILESc1ccc2c(c1)CC1Oc3nccnc3N21
InChIInChI=1S/C12H9N3O/c1-2-4-9-8(3-1)7-10-15(9)11-12(16-10)14-6-5-13-11/h1-6,10H,7H2
InChIKeyBEHXNSVQUJKLHP-UHFFFAOYSA-N
XLogP1.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The IUPAC name of 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene (CID 118198806) is 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene.
What is the SMILES notation for 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The canonical SMILES for 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene is c1ccc2c(c1)CC1Oc3nccnc3N21.
What is the InChIKey of 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The InChIKey is BEHXNSVQUJKLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-2-4-9-8(3-1)7-10-15(9)11-12(16-10)14-6-5-13-11/h1-6,10H,7H2.
What are the key properties of 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene has a molecular weight of 211.22 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene is sourced from PubChem (CID 118198806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).