[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate

C28H25F2N3O6S — CID 134464681

About [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate (PubChem CID 134464681) has the molecular formula C28H25F2N3O6S and a molecular weight of 569.59 g/mol. Its IUPAC name is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate
• PubChem CID: 134464681
• Molecular Formula: C28H25F2N3O6S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.14
• IUPAC Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate
• SMILES: CC(C)OC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C28H25F2N3O6S/c1-15(2)38-28(36)39-26-20(34)9-10-32-25(26)27(35)31-11-12-37-13-22(31)33(32)24-16-7-8-19(29)23(30)18(16)14-40-21-6-4-3-5-17(21)24/h3-10,15,22,24H,11-14H2,1-2H3/t22-,24+/m1/s1
• InChIKey: MVTQZCVCVHCDQS-VWNXMTODSA-N
• XLogP: 4.20
• TPSA: 90.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

The IUPAC name of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate (CID 134464681) is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate.

What is the SMILES notation for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

The canonical SMILES for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate is CC(C)OC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

The InChIKey is MVTQZCVCVHCDQS-VWNXMTODSA-N. The full InChI is InChI=1S/C28H25F2N3O6S/c1-15(2)38-28(36)39-26-20(34)9-10-32-25(26)27(35)31-11-12-37-13-22(31)33(32)24-16-7-8-19(29)23(30)18(16)14-40-21-6-4-3-5-17(21)24/h3-10,15,22,24H,11-14H2,1-2H3/t22-,24+/m1/s1.

What are the key properties of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate has a molecular weight of 569.59 g/mol, XLogP of 4.20, 3 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-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate is sourced from PubChem (CID 134464681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).