9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one

C17H18N2OS — CID 760966

IUPAC9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one
SMILESCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3
InChIInChI=1S/C17H18N2OS/c1-17(2)10-11-6-3-4-7-12(11)14-13(17)15(20)19-8-5-9-21-16(19)18-14/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyYLSBFWITBROPHV-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.24
Rot. Bonds

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

9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one (PubChem CID 760966) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one.

Molecular Properties

Compound Name9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one
PubChem CID760966
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one
SMILESCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3
InChIInChI=1S/C17H18N2OS/c1-17(2)10-11-6-3-4-7-12(11)14-13(17)15(20)19-8-5-9-21-16(19)18-14/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyYLSBFWITBROPHV-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
The IUPAC name of 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one (CID 760966) is 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one.
What is the SMILES notation for 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
The canonical SMILES for 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one is CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3.
What is the InChIKey of 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
The InChIKey is YLSBFWITBROPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-17(2)10-11-6-3-4-7-12(11)14-13(17)15(20)19-8-5-9-21-16(19)18-14/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one has a molecular weight of 298.41 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one is sourced from PubChem (CID 760966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).