13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene

C17H10N4O — CID 625345

IUPAC13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene
SMILESc1ccc(-c2cc3nn4c(nc5ccccc54)nc3o2)cc1
InChIInChI=1S/C17H10N4O/c1-2-6-11(7-3-1)15-10-13-16(22-15)19-17-18-12-8-4-5-9-14(12)21(17)20-13/h1-10H
InChIKeyGWUIPQXLARGCRR-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.69
Rot. Bonds1

About 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene

13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene (PubChem CID 625345) has the molecular formula C17H10N4O and a molecular weight of 286.29 g/mol. Its IUPAC name is 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene.

Molecular Properties

Compound Name13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene
PubChem CID625345
Molecular FormulaC17H10N4O
Molecular Weight286.29 g/mol
Exact Mass286.09
IUPAC Name13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene
SMILESc1ccc(-c2cc3nn4c(nc5ccccc54)nc3o2)cc1
InChIInChI=1S/C17H10N4O/c1-2-6-11(7-3-1)15-10-13-16(22-15)19-17-18-12-8-4-5-9-14(12)21(17)20-13/h1-10H
InChIKeyGWUIPQXLARGCRR-UHFFFAOYSA-N
XLogP3.69
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene?
The IUPAC name of 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene (CID 625345) is 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene.
What is the SMILES notation for 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene?
The canonical SMILES for 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene is c1ccc(-c2cc3nn4c(nc5ccccc54)nc3o2)cc1.
What is the InChIKey of 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene?
The InChIKey is GWUIPQXLARGCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O/c1-2-6-11(7-3-1)15-10-13-16(22-15)19-17-18-12-8-4-5-9-14(12)21(17)20-13/h1-10H.
What are the key properties of 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene?
13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene has a molecular weight of 286.29 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-12-oxa-1,8,10,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,13,15-heptaene is sourced from PubChem (CID 625345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).