9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C13H12N2O2S — CID 4919571

IUPAC9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC12CC(c3ccccc3O1)N1C(=O)CSC1=N2
InChIInChI=1S/C13H12N2O2S/c1-13-6-9(8-4-2-3-5-10(8)17-13)15-11(16)7-18-12(15)14-13/h2-5,9H,6-7H2,1H3
InChIKeyYMVBYANXKYKTNU-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.17
Rot. Bonds

About 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 4919571) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID4919571
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC12CC(c3ccccc3O1)N1C(=O)CSC1=N2
InChIInChI=1S/C13H12N2O2S/c1-13-6-9(8-4-2-3-5-10(8)17-13)15-11(16)7-18-12(15)14-13/h2-5,9H,6-7H2,1H3
InChIKeyYMVBYANXKYKTNU-UHFFFAOYSA-N
XLogP2.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one with MolForge

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Related Compounds

7-(2-methoxyphenyl)-7,10-dihydro-5H-benzo[h]thiazolo[2,3-b]quinazolin-9(6H)-one
CID 661335
ethyl (9R)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 5771423
(5R*,11R*)-5-Methyl-1,2-dihydro-5,11-methano-5H,11H-1,3-thiazolo[2,3-d][1,3,5]benzoxadiazocine
CID 391080
(12-Acetyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-11-yl)cyanamide
CID 76333617
Methyl 5-methyl-1-oxo-1,2,5,11-tetrahydro-5,11-methanobenzo[g]thiazolo[2,3-d][1,3,5]oxadiazocine-13-carboxylate
CID 3936437
(13Z)-16-acetyl-13-[(2-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.0^{2,7}.0^{11,15}]hexadeca-2,4,6,10-tetraen-14-one
CID 16433441
(1S,9S)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene;hydrobromide
CID 391079
(1S,9S)-9-methyl-10-oxa-6-thia-2,8-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-7,11,13,15-tetraene;hydrobromide
CID 391081
(1S,10S)-10-methyl-11-oxa-7-thia-2,9-diazatetracyclo[8.7.1.02,8.012,17]octadeca-8,12,14,16-tetraene;hydrobromide
CID 391083
Ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 4618031
(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.0~2,12~.0~4,9~.0~16,21~]docosa-4,6,8,12,16,18,20-heptaene
CID 5469538
(1S,16S)-9,16-bis(hydroxymethyl)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 44511117

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 4919571) is 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is CC12CC(c3ccccc3O1)N1C(=O)CSC1=N2.
What is the InChIKey of 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is YMVBYANXKYKTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-13-6-9(8-4-2-3-5-10(8)17-13)15-11(16)7-18-12(15)14-13/h2-5,9H,6-7H2,1H3.
What are the key properties of 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 260.32 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 4919571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).