(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H24FN3O3S — CID 134464635

IUPAC(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCN2C(=O)c3c(O)c(=O)ccn3N([C@H]3c4ccc(F)cc4CSc4ccccc43)[C@@H]2C1
InChIInChI=1S/C26H24FN3O3S/c1-15-8-10-28-22(12-15)30(29-11-9-20(31)25(32)24(29)26(28)33)23-18-7-6-17(27)13-16(18)14-34-21-5-3-2-4-19(21)23/h2-7,9,11,13,15,22-23,32H,8,10,12,14H2,1H3/t15-,22-,23+/m1/s1
InChIKeyITEJPOBJOGKYGD-IEKZBVHVSA-N
MW477.56 g/mol
LogP4.24
Rot. Bonds1

About (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 134464635) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID134464635
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCN2C(=O)c3c(O)c(=O)ccn3N([C@H]3c4ccc(F)cc4CSc4ccccc43)[C@@H]2C1
InChIInChI=1S/C26H24FN3O3S/c1-15-8-10-28-22(12-15)30(29-11-9-20(31)25(32)24(29)26(28)33)23-18-7-6-17(27)13-16(18)14-34-21-5-3-2-4-19(21)23/h2-7,9,11,13,15,22-23,32H,8,10,12,14H2,1H3/t15-,22-,23+/m1/s1
InChIKeyITEJPOBJOGKYGD-IEKZBVHVSA-N
XLogP4.24
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155065339
bis([(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate);(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158905283
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 170063856
(3R)-5-cyclopropyloxy-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 153289769
(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-8-fluorobenzo[c][1]benzothiepin-11-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156665929
(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698725
2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134318901
2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane
CID 155705271
(3R)-2-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680789
(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-6,1'-cyclopropane]-9,12-dione;(3R)-2-[(11S)-10-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)-10-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-6,3'-oxetane]-9,12-dione;(3R)-2-[(11S)-10-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 163770296
5-cyclopropyl-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione
CID 153289693
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-11-hydroxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 153289941

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 134464635) is (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1CCN2C(=O)c3c(O)c(=O)ccn3N([C@H]3c4ccc(F)cc4CSc4ccccc43)[C@@H]2C1.
What is the InChIKey of (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ITEJPOBJOGKYGD-IEKZBVHVSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-15-8-10-28-22(12-15)30(29-11-9-20(31)25(32)24(29)26(28)33)23-18-7-6-17(27)13-16(18)14-34-21-5-3-2-4-19(21)23/h2-7,9,11,13,15,22-23,32H,8,10,12,14H2,1H3/t15-,22-,23+/m1/s1.
What are the key properties of (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 477.56 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 134464635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).