12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H24N2O3S — CID 5146962

IUPAC12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)Oc1ccc(C2NC(=O)c3c(sc4c3CC(C)(C)OC4)N2)cc1
InChIInChI=1S/C20H24N2O3S/c1-11(2)25-13-7-5-12(6-8-13)17-21-18(23)16-14-9-20(3,4)24-10-15(14)26-19(16)22-17/h5-8,11,17,22H,9-10H2,1-4H3,(H,21,23)
InChIKeyXNCRWCQTSIRBFN-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.24
Rot. Bonds3

About 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 5146962) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID5146962
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)Oc1ccc(C2NC(=O)c3c(sc4c3CC(C)(C)OC4)N2)cc1
InChIInChI=1S/C20H24N2O3S/c1-11(2)25-13-7-5-12(6-8-13)17-21-18(23)16-14-9-20(3,4)24-10-15(14)26-19(16)22-17/h5-8,11,17,22H,9-10H2,1-4H3,(H,21,23)
InChIKeyXNCRWCQTSIRBFN-UHFFFAOYSA-N
XLogP4.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 5146962) is 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)Oc1ccc(C2NC(=O)c3c(sc4c3CC(C)(C)OC4)N2)cc1.
What is the InChIKey of 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is XNCRWCQTSIRBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-11(2)25-13-7-5-12(6-8-13)17-21-18(23)16-14-9-20(3,4)24-10-15(14)26-19(16)22-17/h5-8,11,17,22H,9-10H2,1-4H3,(H,21,23).
What are the key properties of 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 372.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-5-(4-propan-2-yloxyphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 5146962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).