spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one

C19H20N2OS — CID 793328

IUPACspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one
SMILESO=c1c2c(nc3n1CCCS3)-c1ccccc1CC21CCCC1
InChIInChI=1S/C19H20N2OS/c22-17-15-16(20-18-21(17)10-5-11-23-18)14-7-2-1-6-13(14)12-19(15)8-3-4-9-19/h1-2,6-7H,3-5,8-12H2
InChIKeyMWLYCKKPESAORJ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.77
Rot. Bonds

About spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one

spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one (PubChem CID 793328) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one.

Molecular Properties

Compound Namespiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one
PubChem CID793328
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Namespiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one
SMILESO=c1c2c(nc3n1CCCS3)-c1ccccc1CC21CCCC1
InChIInChI=1S/C19H20N2OS/c22-17-15-16(20-18-21(17)10-5-11-23-18)14-7-2-1-6-13(14)12-19(15)8-3-4-9-19/h1-2,6-7H,3-5,8-12H2
InChIKeyMWLYCKKPESAORJ-UHFFFAOYSA-N
XLogP3.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one?
The IUPAC name of spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one (CID 793328) is spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one.
What is the SMILES notation for spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one?
The canonical SMILES for spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one is O=c1c2c(nc3n1CCCS3)-c1ccccc1CC21CCCC1.
What is the InChIKey of spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one?
The InChIKey is MWLYCKKPESAORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c22-17-15-16(20-18-21(17)10-5-11-23-18)14-7-2-1-6-13(14)12-19(15)8-3-4-9-19/h1-2,6-7H,3-5,8-12H2.
What are the key properties of spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one?
spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one has a molecular weight of 324.45 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaene-9,1'-cyclopentane]-11-one is sourced from PubChem (CID 793328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).