spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one

C21H24N2O — CID 656342

IUPACspiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one
SMILESO=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1
InChIInChI=1S/C21H24N2O/c24-20-18-19(22-17-10-2-1-7-13-23(17)20)16-9-4-3-8-15(16)14-21(18)11-5-6-12-21/h3-4,8-9H,1-2,5-7,10-14H2
InChIKeySNWRFBJVHRLSSZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.00
Rot. Bonds

About spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one

spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one (PubChem CID 656342) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one.

Molecular Properties

Compound Namespiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one
PubChem CID656342
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Namespiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one
SMILESO=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1
InChIInChI=1S/C21H24N2O/c24-20-18-19(22-17-10-2-1-7-13-23(17)20)16-9-4-3-8-15(16)14-21(18)11-5-6-12-21/h3-4,8-9H,1-2,5-7,10-14H2
InChIKeySNWRFBJVHRLSSZ-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one?
The IUPAC name of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one (CID 656342) is spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one.
What is the SMILES notation for spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one?
The canonical SMILES for spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one is O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1.
What is the InChIKey of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one?
The InChIKey is SNWRFBJVHRLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c24-20-18-19(22-17-10-2-1-7-13-23(17)20)16-9-4-3-8-15(16)14-21(18)11-5-6-12-21/h3-4,8-9H,1-2,5-7,10-14H2.
What are the key properties of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one?
spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one has a molecular weight of 320.44 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclopentane]-2-one is sourced from PubChem (CID 656342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).