[2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C31H29F2N3O7S — CID 138482094

About [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 138482094) has the molecular formula C31H29F2N3O7S and a molecular weight of 625.65 g/mol. Its IUPAC name is [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 138482094
• Molecular Formula: C31H29F2N3O7S
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.17
• IUPAC Name: [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(ccc1=O)N(C1c3cc4c(cc3SCc3c1ccc(F)c3F)CCCC4)C1COCCN1C2=O
• InChI: InChI=1S/C31H29F2N3O7S/c1-40-31(39)43-16-42-29-23(37)8-9-35-28(29)30(38)34-10-11-41-14-25(34)36(35)27-19-6-7-22(32)26(33)21(19)15-44-24-13-18-5-3-2-4-17(18)12-20(24)27/h6-9,12-13,25,27H,2-5,10-11,14-16H2,1H3
• InChIKey: DMWZHWZWQBDHCV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 99.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 138482094) is [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N(C1c3cc4c(cc3SCc3c1ccc(F)c3F)CCCC4)C1COCCN1C2=O.

What is the InChIKey of [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The InChIKey is DMWZHWZWQBDHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O7S/c1-40-31(39)43-16-42-29-23(37)8-9-35-28(29)30(38)34-10-11-41-14-25(34)36(35)27-19-6-7-22(32)26(33)21(19)15-44-24-13-18-5-3-2-4-17(18)12-20(24)27/h6-9,12-13,25,27H,2-5,10-11,14-16H2,1H3.

What are the key properties of [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

[2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 625.65 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 138482094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).