[9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate

C38H34F3N3O6S — CID 159420186

About [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate

[9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate (PubChem CID 159420186) has the molecular formula C38H34F3N3O6S and a molecular weight of 717.77 g/mol. Its IUPAC name is [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate
• PubChem CID: 159420186
• Molecular Formula: C38H34F3N3O6S
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.21
• IUPAC Name: [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3scc4c3-c3c1ccc(F)c3C(F)(F)C4)C1CC3(CCCCC3)CCN1C2=O
• InChI: InChI=1S/C38H34F3N3O6S/c1-48-36(47)50-20-49-33-26(45)11-15-43-32(33)35(46)42-16-14-37(12-5-2-6-13-37)18-27(42)44(43)31-22-7-3-4-8-23(22)34-28-21(19-51-34)17-38(40,41)30-25(39)10-9-24(31)29(28)30/h3-4,7-11,15,19,27,31H,2,5-6,12-14,16-18,20H2,1H3
• InChIKey: INOVGWUOALBKRH-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 90.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate (CID 159420186) is [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3scc4c3-c3c1ccc(F)c3C(F)(F)C4)C1CC3(CCCCC3)CCN1C2=O.

What is the InChIKey of [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate?

The InChIKey is INOVGWUOALBKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N3O6S/c1-48-36(47)50-20-49-33-26(45)11-15-43-32(33)35(46)42-16-14-37(12-5-2-6-13-37)18-27(42)44(43)31-22-7-3-4-8-23(22)34-28-21(19-51-34)17-38(40,41)30-25(39)10-9-24(31)29(28)30/h3-4,7-11,15,19,27,31H,2,5-6,12-14,16-18,20H2,1H3.

What are the key properties of [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate?

[9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate has a molecular weight of 717.77 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclohexane]-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 159420186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).