[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate

C33H32F2N3O14PS — CID 166970166

IUPAC[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOP(=O)(OCOC(=O)OC)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COC3(CC3)CN1C2=O
InChIInChI=1S/C33H32F2N3O14PS/c1-44-31(41)47-17-51-53(43,52-18-48-32(42)45-2)50-16-46-29-23(39)9-12-37-28(29)30(40)36-15-33(10-11-33)49-13-25(36)38(37)27-19-7-8-22(34)26(35)21(19)14-54-24-6-4-3-5-20(24)27/h3-9,12,25,27H,10-11,13-18H2,1-2H3/t25-,27+/m1/s1
InChIKeyZERBPDWGSFOTBP-VPUSJEBWSA-N
MW795.66 g/mol
LogP4.78
Rot. Bonds11

About [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate

[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate (PubChem CID 166970166) has the molecular formula C33H32F2N3O14PS and a molecular weight of 795.66 g/mol. Its IUPAC name is [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate
PubChem CID166970166
Molecular FormulaC33H32F2N3O14PS
Molecular Weight795.66 g/mol
Exact Mass795.13
IUPAC Name[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOP(=O)(OCOC(=O)OC)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COC3(CC3)CN1C2=O
InChIInChI=1S/C33H32F2N3O14PS/c1-44-31(41)47-17-51-53(43,52-18-48-32(42)45-2)50-16-46-29-23(39)9-12-37-28(29)30(40)36-15-33(10-11-33)49-13-25(36)38(37)27-19-7-8-22(34)26(35)21(19)14-54-24-6-4-3-5-20(24)27/h3-9,12,25,27H,10-11,13-18H2,1-2H3/t25-,27+/m1/s1
InChIKeyZERBPDWGSFOTBP-VPUSJEBWSA-N
XLogP4.78
TPSA179.83 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate?
The IUPAC name of [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate (CID 166970166) is [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate.
What is the SMILES notation for [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate?
The canonical SMILES for [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate is COC(=O)OCOP(=O)(OCOC(=O)OC)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COC3(CC3)CN1C2=O.
What is the InChIKey of [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate?
The InChIKey is ZERBPDWGSFOTBP-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H32F2N3O14PS/c1-44-31(41)47-17-51-53(43,52-18-48-32(42)45-2)50-16-46-29-23(39)9-12-37-28(29)30(40)36-15-33(10-11-33)49-13-25(36)38(37)27-19-7-8-22(34)26(35)21(19)14-54-24-6-4-3-5-20(24)27/h3-9,12,25,27H,10-11,13-18H2,1-2H3/t25-,27+/m1/s1.
What are the key properties of [[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate?
[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate has a molecular weight of 795.66 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 17 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-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate is sourced from PubChem (CID 166970166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).