[(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate

C116H107F3N12O30S4 — CID 161405122

IUPAC[(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COC3(CC3)CN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COC3(COC3)CN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COCC3(CC3)N1C2=O.COCC1COC[C@@H]2N1C(=O)c1c(OCOC(=O)OC)c(=O)ccn1N2[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H26FN3O8S.2C29H26FN3O7S.C29H29N3O8S/c1-37-28(36)40-16-39-26-20(34)9-10-32-25(26)27(35)31-13-29(14-38-15-29)41-11-22(31)33(32)24-18-6-2-3-8-21(18)42-12-17-5-4-7-19(30)23(17)24;1-37-28(36)39-16-38-26-20(34)9-12-32-25(26)27(35)31-15-29(10-11-29)40-13-22(31)33(32)24-18-6-2-3-8-21(18)41-14-17-5-4-7-19(30)23(17)24;1-37-28(36)40-16-39-26-20(34)9-12-31-25(26)27(35)32-22(13-38-15-29(32)10-11-29)33(31)24-18-6-2-3-8-21(18)41-14-17-5-4-7-19(30)23(17)24;1-36-13-19-14-38-15-24-31(19)28(34)26-27(39-17-40-29(35)37-2)22(33)11-12-30(26)32(24)25-20-8-4-3-7-18(20)16-41-23-10-6-5-9-21(23)25/h2-10,22,24H,11-16H2,1H3;2*2-9,12,22,24H,10-11,13-16H2,1H3;3-12,19,24-25H,13-17H2,1-2H3/t3*22-,24-;19?,24-,25+/m1111/s1
InChIKeyVUSUHFKWFTXONF-RQFDEDRQSA-N
MW2334.45 g/mol
LogP13.72
Rot. Bonds18

About [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate

[(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate (PubChem CID 161405122) has the molecular formula C116H107F3N12O30S4 and a molecular weight of 2334.45 g/mol. Its IUPAC name is [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate
PubChem CID161405122
Molecular FormulaC116H107F3N12O30S4
Molecular Weight2334.45 g/mol
Exact Mass2332.61
IUPAC Name[(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COC3(CC3)CN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COC3(COC3)CN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COCC3(CC3)N1C2=O.COCC1COC[C@@H]2N1C(=O)c1c(OCOC(=O)OC)c(=O)ccn1N2[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H26FN3O8S.2C29H26FN3O7S.C29H29N3O8S/c1-37-28(36)40-16-39-26-20(34)9-10-32-25(26)27(35)31-13-29(14-38-15-29)41-11-22(31)33(32)24-18-6-2-3-8-21(18)42-12-17-5-4-7-19(30)23(17)24;1-37-28(36)39-16-38-26-20(34)9-12-32-25(26)27(35)31-15-29(10-11-29)40-13-22(31)33(32)24-18-6-2-3-8-21(18)41-14-17-5-4-7-19(30)23(17)24;1-37-28(36)40-16-39-26-20(34)9-12-31-25(26)27(35)32-22(13-38-15-29(32)10-11-29)33(31)24-18-6-2-3-8-21(18)41-14-17-5-4-7-19(30)23(17)24;1-36-13-19-14-38-15-24-31(19)28(34)26-27(39-17-40-29(35)37-2)22(33)11-12-30(26)32(24)25-20-8-4-3-7-18(20)16-41-23-10-6-5-9-21(23)25/h2-10,22,24H,11-16H2,1H3;2*2-9,12,22,24H,10-11,13-16H2,1H3;3-12,19,24-25H,13-17H2,1-2H3/t3*22-,24-;19?,24-,25+/m1111/s1
InChIKeyVUSUHFKWFTXONF-RQFDEDRQSA-N
XLogP13.72
TPSA416.62 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds18
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002334.45
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate (CID 161405122) is [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COC3(CC3)CN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COC3(COC3)CN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1COCC3(CC3)N1C2=O.COCC1COC[C@@H]2N1C(=O)c1c(OCOC(=O)OC)c(=O)ccn1N2[C@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate?
The InChIKey is VUSUHFKWFTXONF-RQFDEDRQSA-N. The full InChI is InChI=1S/C29H26FN3O8S.2C29H26FN3O7S.C29H29N3O8S/c1-37-28(36)40-16-39-26-20(34)9-10-32-25(26)27(35)31-13-29(14-38-15-29)41-11-22(31)33(32)24-18-6-2-3-8-21(18)42-12-17-5-4-7-19(30)23(17)24;1-37-28(36)39-16-38-26-20(34)9-12-32-25(26)27(35)31-15-29(10-11-29)40-13-22(31)33(32)24-18-6-2-3-8-21(18)41-14-17-5-4-7-19(30)23(17)24;1-37-28(36)40-16-39-26-20(34)9-12-31-25(26)27(35)32-22(13-38-15-29(32)10-11-29)33(31)24-18-6-2-3-8-21(18)41-14-17-5-4-7-19(30)23(17)24;1-36-13-19-14-38-15-24-31(19)28(34)26-27(39-17-40-29(35)37-2)22(33)11-12-30(26)32(24)25-20-8-4-3-7-18(20)16-41-23-10-6-5-9-21(23)25/h2-10,22,24H,11-16H2,1H3;2*2-9,12,22,24H,10-11,13-16H2,1H3;3-12,19,24-25H,13-17H2,1-2H3/t3*22-,24-;19?,24-,25+/m1111/s1.
What are the key properties of [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate?
[(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate has a molecular weight of 2334.45 g/mol, XLogP of 13.72, 18 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(methoxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(11S)-10-fluoro-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-6,3'-oxetane]-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 161405122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).