(1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C14H14N2O2S — CID 99807172

IUPAC(1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESC[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12
InChIInChI=1S/C14H14N2O2S/c1-8-12-9-5-3-4-6-10(9)18-14(8,2)15-13-16(12)11(17)7-19-13/h3-6,8,12H,7H2,1-2H3/t8-,12-,14+/m0/s1
InChIKeyIOMPBGNMWXPLKO-ORUWWINDSA-N
MW274.34 g/mol
LogP2.42
Rot. Bonds

About (1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

(1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 99807172) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is (1S,9R,16S)-9,16-dimethyl-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 Name(1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID99807172
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name(1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESC[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12
InChIInChI=1S/C14H14N2O2S/c1-8-12-9-5-3-4-6-10(9)18-14(8,2)15-13-16(12)11(17)7-19-13/h3-6,8,12H,7H2,1-2H3/t8-,12-,14+/m0/s1
InChIKeyIOMPBGNMWXPLKO-ORUWWINDSA-N
XLogP2.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,16S)-9,16-dimethyl-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

ethyl (1S,9R,16S)-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 124536007
(1S,9S,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 23930670
ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
CID 51688989
(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-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 98149127
(1S,9R,13E,16S)-16-acetyl-9-methyl-13-[(1-methylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98648130
(1R,9S,13Z,16R)-16-acetyl-9-methyl-13-(1H-pyrrol-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98206717
(1R,9S,13E,16R)-16-acetyl-13-[(2-chlorophenyl)methylidene]-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 98474494
(1R,9R,13Z,16R)-16-acetyl-13-[(2-fluorophenyl)methylidene]-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 25277987
(1S,9R,13Z,16R)-16-acetyl-13-[(4-fluorophenyl)methylidene]-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 98399328
(1S,9S,13E,16R)-16-acetyl-13-[[4-(dimethylamino)phenyl]methylidene]-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 28695357
(13Z)-13-benzylidene-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-carboxamide
CID 110211084
(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 668028

Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S)-9,16-dimethyl-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 (1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 99807172) is (1S,9R,16S)-9,16-dimethyl-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 (1S,9R,16S)-9,16-dimethyl-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 (1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is C[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12.
What is the InChIKey of (1S,9R,16S)-9,16-dimethyl-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 IOMPBGNMWXPLKO-ORUWWINDSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-12-9-5-3-4-6-10(9)18-14(8,2)15-13-16(12)11(17)7-19-13/h3-6,8,12H,7H2,1-2H3/t8-,12-,14+/m0/s1.
What are the key properties of (1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(1S,9R,16S)-9,16-dimethyl-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 274.34 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S)-9,16-dimethyl-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 99807172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).