spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one

C20H21NO — CID 10685000

IUPACspiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one
SMILESO=C1CCC2(CCCC2)c2ccccc2-c2ccccc2N1
InChIInChI=1S/C20H21NO/c22-19-11-14-20(12-5-6-13-20)17-9-3-1-7-15(17)16-8-2-4-10-18(16)21-19/h1-4,7-10H,5-6,11-14H2,(H,21,22)
InChIKeyDZGHNOBXSIQDQS-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.90
Rot. Bonds

About spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one

spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one (PubChem CID 10685000) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one.

Molecular Properties

Compound Namespiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one
PubChem CID10685000
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Namespiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one
SMILESO=C1CCC2(CCCC2)c2ccccc2-c2ccccc2N1
InChIInChI=1S/C20H21NO/c22-19-11-14-20(12-5-6-13-20)17-9-3-1-7-15(17)16-8-2-4-10-18(16)21-19/h1-4,7-10H,5-6,11-14H2,(H,21,22)
InChIKeyDZGHNOBXSIQDQS-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one?
The IUPAC name of spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one (CID 10685000) is spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one.
What is the SMILES notation for spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one?
The canonical SMILES for spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one is O=C1CCC2(CCCC2)c2ccccc2-c2ccccc2N1.
What is the InChIKey of spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one?
The InChIKey is DZGHNOBXSIQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c22-19-11-14-20(12-5-6-13-20)17-9-3-1-7-15(17)16-8-2-4-10-18(16)21-19/h1-4,7-10H,5-6,11-14H2,(H,21,22).
What are the key properties of spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one?
spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one has a molecular weight of 291.39 g/mol, XLogP of 4.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-12,1'-cyclopentane]-9-one is sourced from PubChem (CID 10685000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).