12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one

C19H21NO2S2 — CID 53234717

IUPAC12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
SMILESCC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCCS1
InChIInChI=1S/C19H21NO2S2/c1-12-17-16(18(21)22-12)19(23-9-4-10-24-19)11-15-14-6-3-2-5-13(14)7-8-20(15)17/h2-3,5-6,12,15H,4,7-11H2,1H3
InChIKeyAJJNMGOSSWWTSN-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.76
Rot. Bonds

About 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one

12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one (PubChem CID 53234717) has the molecular formula C19H21NO2S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one.

Molecular Properties

Compound Name12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
PubChem CID53234717
Molecular FormulaC19H21NO2S2
Molecular Weight359.52 g/mol
Exact Mass359.10
IUPAC Name12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
SMILESCC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCCS1
InChIInChI=1S/C19H21NO2S2/c1-12-17-16(18(21)22-12)19(23-9-4-10-24-19)11-15-14-6-3-2-5-13(14)7-8-20(15)17/h2-3,5-6,12,15H,4,7-11H2,1H3
InChIKeyAJJNMGOSSWWTSN-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
The IUPAC name of 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one (CID 53234717) is 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one.
What is the SMILES notation for 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
The canonical SMILES for 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one is CC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCCS1.
What is the InChIKey of 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
The InChIKey is AJJNMGOSSWWTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S2/c1-12-17-16(18(21)22-12)19(23-9-4-10-24-19)11-15-14-6-3-2-5-13(14)7-8-20(15)17/h2-3,5-6,12,15H,4,7-11H2,1H3.
What are the key properties of 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one has a molecular weight of 359.52 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one is sourced from PubChem (CID 53234717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).