ditert-butyl 2-[[(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]oxy]ethyl phosphate

C34H40F2N3O8PS — CID 163196329

About ditert-butyl 2-[[(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]oxy]ethyl phosphate

ditert-butyl 2-[[(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]oxy]ethyl phosphate (PubChem CID 163196329) has the molecular formula C34H40F2N3O8PS and a molecular weight of 719.74 g/mol. Its IUPAC name is ditert-butyl 2-[[(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]oxy]ethyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[(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]oxy]ethyl phosphate
• PubChem CID: 163196329
• Molecular Formula: C34H40F2N3O8PS
• Molecular Weight: 719.74 g/mol
• Exact Mass: 719.22
• IUPAC Name: ditert-butyl 2-[[(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]oxy]ethyl phosphate
• SMILES: CC(C)(C)OP(=O)(OCCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC(C)(C)C
• InChI: InChI=1S/C34H40F2N3O8PS/c1-33(2,3)46-48(42,47-34(4,5)6)45-18-17-44-31-25(40)13-14-38-30(31)32(41)37-15-16-43-19-27(37)39(38)29-21-11-12-24(35)28(36)23(21)20-49-26-10-8-7-9-22(26)29/h7-14,27,29H,15-20H2,1-6H3/t27-,29+/m1/s1
• InChIKey: YSPBXSOXQGSTSP-PXJZQJOASA-N
• XLogP: 6.41
• TPSA: 108.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.74
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[(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]oxy]ethyl phosphate?

The IUPAC name of ditert-butyl 2-[[(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]oxy]ethyl phosphate (CID 163196329) is ditert-butyl 2-[[(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]oxy]ethyl phosphate.

What is the SMILES notation for ditert-butyl 2-[[(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]oxy]ethyl phosphate?

The canonical SMILES for ditert-butyl 2-[[(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]oxy]ethyl phosphate is CC(C)(C)OP(=O)(OCCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[(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]oxy]ethyl phosphate?

The InChIKey is YSPBXSOXQGSTSP-PXJZQJOASA-N. The full InChI is InChI=1S/C34H40F2N3O8PS/c1-33(2,3)46-48(42,47-34(4,5)6)45-18-17-44-31-25(40)13-14-38-30(31)32(41)37-15-16-43-19-27(37)39(38)29-21-11-12-24(35)28(36)23(21)20-49-26-10-8-7-9-22(26)29/h7-14,27,29H,15-20H2,1-6H3/t27-,29+/m1/s1.

What are the key properties of ditert-butyl 2-[[(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]oxy]ethyl phosphate?

ditert-butyl 2-[[(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]oxy]ethyl phosphate has a molecular weight of 719.74 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[(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]oxy]ethyl phosphate is sourced from PubChem (CID 163196329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).