[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate

C28H28F2N3O8PS — CID 153289893

About [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate (PubChem CID 153289893) has the molecular formula C28H28F2N3O8PS and a molecular weight of 635.58 g/mol. Its IUPAC name is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 153289893
• Molecular Formula: C28H28F2N3O8PS
• Molecular Weight: 635.58 g/mol
• Exact Mass: 635.13
• IUPAC Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate
• SMILES: COCC1CC[C@@H]2N(C1)C(=O)c1c(OCOP(=O)(O)O)c(=O)ccn1N2[C@@H]1c2ccccc2SCc2c1ccc(F)c2F
• InChI: InChI=1S/C28H28F2N3O8PS/c1-39-13-16-6-9-23-31(12-16)28(35)26-27(40-15-41-42(36,37)38)21(34)10-11-32(26)33(23)25-17-7-8-20(29)24(30)19(17)14-43-22-5-3-2-4-18(22)25/h2-5,7-8,10-11,16,23,25H,6,9,12-15H2,1H3,(H2,36,37,38)/t16?,23-,25+/m1/s1
• InChIKey: LLCWTSYOCPWEML-GEDQLHFXSA-N
• XLogP: 3.74
• TPSA: 130.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate (CID 153289893) is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate.

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

The canonical SMILES for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate is COCC1CC[C@@H]2N(C1)C(=O)c1c(OCOP(=O)(O)O)c(=O)ccn1N2[C@@H]1c2ccccc2SCc2c1ccc(F)c2F.

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

The InChIKey is LLCWTSYOCPWEML-GEDQLHFXSA-N. The full InChI is InChI=1S/C28H28F2N3O8PS/c1-39-13-16-6-9-23-31(12-16)28(35)26-27(40-15-41-42(36,37)38)21(34)10-11-32(26)33(23)25-17-7-8-20(29)24(30)19(17)14-43-22-5-3-2-4-18(22)25/h2-5,7-8,10-11,16,23,25H,6,9,12-15H2,1H3,(H2,36,37,38)/t16?,23-,25+/m1/s1.

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

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate has a molecular weight of 635.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 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]-6-(methoxymethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 153289893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).