4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one

C16H14N4O2 — CID 136999456

IUPAC4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
SMILESO=c1c2cnc3[nH]ccc(c4cn(C5CCCCO5)nc14)c32
InChIInChI=1S/C16H14N4O2/c21-15-10-7-18-16-13(10)9(4-5-17-16)11-8-20(19-14(11)15)12-3-1-2-6-22-12/h4-5,7-8,12H,1-3,6H2,(H,17,18)
InChIKeyFWIMOOWAAAJEOQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.56
Rot. Bonds1

About 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one

4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one (PubChem CID 136999456) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one.

Molecular Properties

Compound Name4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
PubChem CID136999456
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
SMILESO=c1c2cnc3[nH]ccc(c4cn(C5CCCCO5)nc14)c32
InChIInChI=1S/C16H14N4O2/c21-15-10-7-18-16-13(10)9(4-5-17-16)11-8-20(19-14(11)15)12-3-1-2-6-22-12/h4-5,7-8,12H,1-3,6H2,(H,17,18)
InChIKeyFWIMOOWAAAJEOQ-UHFFFAOYSA-N
XLogP2.56
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
The IUPAC name of 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one (CID 136999456) is 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one.
What is the SMILES notation for 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
The canonical SMILES for 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one is O=c1c2cnc3[nH]ccc(c4cn(C5CCCCO5)nc14)c32.
What is the InChIKey of 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
The InChIKey is FWIMOOWAAAJEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-15-10-7-18-16-13(10)9(4-5-17-16)11-8-20(19-14(11)15)12-3-1-2-6-22-12/h4-5,7-8,12H,1-3,6H2,(H,17,18).
What are the key properties of 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one?
4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one has a molecular weight of 294.31 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one is sourced from PubChem (CID 136999456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).