(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione

C130H109F6N15O22S5 — CID 163715035

IUPAC(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COC3(CC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COC3(COC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COCC3(CC3)N12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COC3(COC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)cc3CSc3ccccc32)[C@@H]2COCC3(CC3)N12
InChIInChI=1S/C26H21F2N3O5S.C26H22FN3O5S.3C26H22FN3O4S/c27-17-6-5-14-16(21(17)28)10-37-19-4-2-1-3-15(19)22(14)31-20-9-36-26(12-35-13-26)11-29(20)25(34)23-24(33)18(32)7-8-30(23)31;27-18-6-3-5-15-17(18)11-36-20-7-2-1-4-16(20)22(15)30-21-10-35-26(13-34-14-26)12-28(21)25(33)23-24(32)19(31)8-9-29(23)30;27-18-6-3-5-15-17(18)13-35-20-7-2-1-4-16(20)22(15)30-21-12-34-26(9-10-26)14-28(21)25(33)23-24(32)19(31)8-11-29(23)30;27-18-6-3-5-15-17(18)13-35-20-7-2-1-4-16(20)22(15)30-21-12-34-14-26(9-10-26)29(21)25(33)23-24(32)19(31)8-11-28(23)30;27-16-5-6-17-15(11-16)13-35-20-4-2-1-3-18(20)22(17)30-21-12-34-14-26(8-9-26)29(21)25(33)23-24(32)19(31)7-10-28(23)30/h1-8,20,22,33H,9-13H2;1-9,21-22,32H,10-14H2;2*1-8,11,21-22,32H,9-10,12-14H2;1-7,10-11,21-22,32H,8-9,12-14H2/t20-,22+;4*21-,22+/m11111/s1
InChIKeyKMPKCLWHSSGYEJ-OQXHOSNISA-N
MW2507.71 g/mol
LogP15.47
Rot. Bonds5

About (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione

(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione (PubChem CID 163715035) has the molecular formula C130H109F6N15O22S5 and a molecular weight of 2507.71 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione
PubChem CID163715035
Molecular FormulaC130H109F6N15O22S5
Molecular Weight2507.71 g/mol
Exact Mass2505.64
IUPAC Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COC3(CC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COC3(COC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COCC3(CC3)N12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COC3(COC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)cc3CSc3ccccc32)[C@@H]2COCC3(CC3)N12
InChIInChI=1S/C26H21F2N3O5S.C26H22FN3O5S.3C26H22FN3O4S/c27-17-6-5-14-16(21(17)28)10-37-19-4-2-1-3-15(19)22(14)31-20-9-36-26(12-35-13-26)11-29(20)25(34)23-24(33)18(32)7-8-30(23)31;27-18-6-3-5-15-17(18)11-36-20-7-2-1-4-16(20)22(15)30-21-10-35-26(13-34-14-26)12-28(21)25(33)23-24(32)19(31)8-9-29(23)30;27-18-6-3-5-15-17(18)13-35-20-7-2-1-4-16(20)22(15)30-21-12-34-26(9-10-26)14-28(21)25(33)23-24(32)19(31)8-11-29(23)30;27-18-6-3-5-15-17(18)13-35-20-7-2-1-4-16(20)22(15)30-21-12-34-14-26(9-10-26)29(21)25(33)23-24(32)19(31)8-11-28(23)30;27-16-5-6-17-15(11-16)13-35-20-4-2-1-3-18(20)22(17)30-21-12-34-14-26(8-9-26)29(21)25(33)23-24(32)19(31)7-10-28(23)30/h1-8,20,22,33H,9-13H2;1-9,21-22,32H,10-14H2;2*1-8,11,21-22,32H,9-10,12-14H2;1-7,10-11,21-22,32H,8-9,12-14H2/t20-,22+;4*21-,22+/m11111/s1
InChIKeyKMPKCLWHSSGYEJ-OQXHOSNISA-N
XLogP15.47
TPSA393.51 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds5
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.71
LogP ≤ 515.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione?
The IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione (CID 163715035) is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione.
What is the SMILES notation for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione?
The canonical SMILES for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COC3(CC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COC3(COC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2COCC3(CC3)N12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COC3(COC3)CN12.O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)cc3CSc3ccccc32)[C@@H]2COCC3(CC3)N12.
What is the InChIKey of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione?
The InChIKey is KMPKCLWHSSGYEJ-OQXHOSNISA-N. The full InChI is InChI=1S/C26H21F2N3O5S.C26H22FN3O5S.3C26H22FN3O4S/c27-17-6-5-14-16(21(17)28)10-37-19-4-2-1-3-15(19)22(14)31-20-9-36-26(12-35-13-26)11-29(20)25(34)23-24(33)18(32)7-8-30(23)31;27-18-6-3-5-15-17(18)11-36-20-7-2-1-4-16(20)22(15)30-21-10-35-26(13-34-14-26)12-28(21)25(33)23-24(32)19(31)8-9-29(23)30;27-18-6-3-5-15-17(18)13-35-20-7-2-1-4-16(20)22(15)30-21-12-34-26(9-10-26)14-28(21)25(33)23-24(32)19(31)8-11-29(23)30;27-18-6-3-5-15-17(18)13-35-20-7-2-1-4-16(20)22(15)30-21-12-34-14-26(9-10-26)29(21)25(33)23-24(32)19(31)8-11-28(23)30;27-16-5-6-17-15(11-16)13-35-20-4-2-1-3-18(20)22(17)30-21-12-34-14-26(8-9-26)29(21)25(33)23-24(32)19(31)7-10-28(23)30/h1-8,20,22,33H,9-13H2;1-9,21-22,32H,10-14H2;2*1-8,11,21-22,32H,9-10,12-14H2;1-7,10-11,21-22,32H,8-9,12-14H2/t20-,22+;4*21-,22+/m11111/s1.
What are the key properties of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione?
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione has a molecular weight of 2507.71 g/mol, XLogP of 15.47, 5 rotatable bonds, 5 hydrogen bond donors, and 37 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]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,3'-oxetane]-9,12-dione is sourced from PubChem (CID 163715035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).