9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one

C16H16N2OS — CID 767493

IUPAC9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
SMILESCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3
InChIInChI=1S/C16H16N2OS/c1-16(2)9-10-5-3-4-6-11(10)13-12(16)14(19)18-7-8-20-15(18)17-13/h3-6H,7-9H2,1-2H3
InChIKeyRUHBMIXBJQDDBD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.85
Rot. Bonds

About 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one

9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one (PubChem CID 767493) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one.

Molecular Properties

Compound Name9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
PubChem CID767493
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
SMILESCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3
InChIInChI=1S/C16H16N2OS/c1-16(2)9-10-5-3-4-6-11(10)13-12(16)14(19)18-7-8-20-15(18)17-13/h3-6H,7-9H2,1-2H3
InChIKeyRUHBMIXBJQDDBD-UHFFFAOYSA-N
XLogP2.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The IUPAC name of 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one (CID 767493) is 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one.
What is the SMILES notation for 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The canonical SMILES for 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one is CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3.
What is the InChIKey of 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The InChIKey is RUHBMIXBJQDDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-16(2)9-10-5-3-4-6-11(10)13-12(16)14(19)18-7-8-20-15(18)17-13/h3-6H,7-9H2,1-2H3.
What are the key properties of 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one has a molecular weight of 284.38 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one is sourced from PubChem (CID 767493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).