spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one

C18H18N4O — CID 799643

IUPACspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one
SMILESO=c1c2c(nc3[nH]ncn13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C18H18N4O/c23-16-14-15(20-17-21-19-11-22(16)17)13-7-3-2-6-12(13)10-18(14)8-4-1-5-9-18/h2-3,6-7,11H,1,4-5,8-10H2,(H,20,21)
InChIKeyLYGYAHPLISWVSG-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.84
Rot. Bonds

About spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one

spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one (PubChem CID 799643) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Namespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one
PubChem CID799643
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Namespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one
SMILESO=c1c2c(nc3[nH]ncn13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C18H18N4O/c23-16-14-15(20-17-21-19-11-22(16)17)13-7-3-2-6-12(13)10-18(14)8-4-1-5-9-18/h2-3,6-7,11H,1,4-5,8-10H2,(H,20,21)
InChIKeyLYGYAHPLISWVSG-UHFFFAOYSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
The IUPAC name of spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one (CID 799643) is spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one is O=c1c2c(nc3[nH]ncn13)-c1ccccc1CC21CCCCC1.
What is the InChIKey of spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
The InChIKey is LYGYAHPLISWVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c23-16-14-15(20-17-21-19-11-22(16)17)13-7-3-2-6-12(13)10-18(14)8-4-1-5-9-18/h2-3,6-7,11H,1,4-5,8-10H2,(H,20,21).
What are the key properties of spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one has a molecular weight of 306.37 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 799643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).