12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene

C11H7N3O2 — CID 21498231

IUPAC12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene
SMILESc1cn2cnnc2c2cc3c(cc12)OCO3
InChIInChI=1S/C11H7N3O2/c1-2-14-5-12-13-11(14)8-4-10-9(3-7(1)8)15-6-16-10/h1-5H,6H2
InChIKeyBPIMXMQOCTWWRI-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.61
Rot. Bonds

About 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene

12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene (PubChem CID 21498231) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene.

Molecular Properties

Compound Name12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene
PubChem CID21498231
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene
SMILESc1cn2cnnc2c2cc3c(cc12)OCO3
InChIInChI=1S/C11H7N3O2/c1-2-14-5-12-13-11(14)8-4-10-9(3-7(1)8)15-6-16-10/h1-5H,6H2
InChIKeyBPIMXMQOCTWWRI-UHFFFAOYSA-N
XLogP1.61
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene with MolForge

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Related Compounds

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CID 14037817
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[1,3]dioxolo[4,5-g]isochromen-5-one
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CID 167513450
CID 167513450
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CID 22139485

Frequently Asked Questions

What is the IUPAC name of 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene?
The IUPAC name of 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene (CID 21498231) is 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene.
What is the SMILES notation for 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene?
The canonical SMILES for 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene is c1cn2cnnc2c2cc3c(cc12)OCO3.
What is the InChIKey of 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene?
The InChIKey is BPIMXMQOCTWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c1-2-14-5-12-13-11(14)8-4-10-9(3-7(1)8)15-6-16-10/h1-5H,6H2.
What are the key properties of 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene?
12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene has a molecular weight of 213.20 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dioxa-3,4,6-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15)-hexaene is sourced from PubChem (CID 21498231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).