[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate

C30H27F2N3O6S — CID 153289733

About [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate (PubChem CID 153289733) has the molecular formula C30H27F2N3O6S and a molecular weight of 595.62 g/mol. Its IUPAC name is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate
• PubChem CID: 153289733
• Molecular Formula: C30H27F2N3O6S
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.16
• IUPAC Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1CCCC3(CC3)N1C2=O
• InChI: InChI=1S/C30H27F2N3O6S/c1-39-29(38)41-16-40-27-21(36)10-14-33-26(27)28(37)34-23(7-4-11-30(34)12-13-30)35(33)25-17-8-9-20(31)24(32)19(17)15-42-22-6-3-2-5-18(22)25/h2-3,5-6,8-10,14,23,25H,4,7,11-13,15-16H2,1H3/t23-,25+/m1/s1
• InChIKey: PTXQDRZQSAUHLK-NOZRDPDXSA-N
• XLogP: 5.08
• TPSA: 90.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.08
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 [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate (CID 153289733) is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1CCCC3(CC3)N1C2=O.

What is the InChIKey of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

The InChIKey is PTXQDRZQSAUHLK-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H27F2N3O6S/c1-39-29(38)41-16-40-27-21(36)10-14-33-26(27)28(37)34-23(7-4-11-30(34)12-13-30)35(33)25-17-8-9-20(31)24(32)19(17)15-42-22-6-3-2-5-18(22)25/h2-3,5-6,8-10,14,23,25H,4,7,11-13,15-16H2,1H3/t23-,25+/m1/s1.

What are the key properties of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate has a molecular weight of 595.62 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 153289733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).