[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate

C30H27F2N3O6S — CID 155420013

About [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate

[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate (PubChem CID 155420013) has the molecular formula C30H27F2N3O6S and a molecular weight of 595.62 g/mol. Its IUPAC name is [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate
• PubChem CID: 155420013
• Molecular Formula: C30H27F2N3O6S
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.16
• IUPAC Name: [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(c(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1CCC3(CC3)CN1C2=O
• InChI: InChI=1S/C30H27F2N3O6S/c1-39-29(38)41-15-40-27-22(36)12-21(35-26(27)28(37)34-14-30(8-9-30)7-6-24(34)33-35)18-11-20(31)25(32)19-13-42-23-5-3-2-4-16(23)10-17(18)19/h2-5,11-12,24,33H,6-10,13-15H2,1H3/t24-/m0/s1
• InChIKey: MNDKWMPLMBEGPE-DEOSSOPVSA-N
• XLogP: 5.01
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• 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	5.01
H-Bond Donors ≤ 5	1
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)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate (CID 155420013) is [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(c(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1CCC3(CC3)CN1C2=O.

What is the InChIKey of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

The InChIKey is MNDKWMPLMBEGPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27F2N3O6S/c1-39-29(38)41-15-40-27-22(36)12-21(35-26(27)28(37)34-14-30(8-9-30)7-6-24(34)33-35)18-11-20(31)25(32)19-13-42-23-5-3-2-4-16(23)10-17(18)19/h2-5,11-12,24,33H,6-10,13-15H2,1H3/t24-/m0/s1.

What are the key properties of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate?

[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate has a molecular weight of 595.62 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155420013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).