(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

C26H22F3N3O3S — CID 153289941

IUPAC(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
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2CCC(CF)CN12
InChIInChI=1S/C26H22F3N3O3S/c27-11-14-5-8-21-30(12-14)26(35)24-25(34)19(33)9-10-31(24)32(21)23-15-6-7-18(28)22(29)17(15)13-36-20-4-2-1-3-16(20)23/h1-4,6-7,9-10,14,21,23,34H,5,8,11-13H2/t14?,21-,23+/m1/s1
InChIKeyDDNPOJTUUKQZBL-BWFGELNCSA-N
MW513.54 g/mol
LogP4.33
Rot. Bonds2

About (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

(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 (PubChem CID 153289941) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153289941
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name(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
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2CCC(CF)CN12
InChIInChI=1S/C26H22F3N3O3S/c27-11-14-5-8-21-30(12-14)26(35)24-25(34)19(33)9-10-31(24)32(21)23-15-6-7-18(28)22(29)17(15)13-36-20-4-2-1-3-16(20)23/h1-4,6-7,9-10,14,21,23,34H,5,8,11-13H2/t14?,21-,23+/m1/s1
InChIKeyDDNPOJTUUKQZBL-BWFGELNCSA-N
XLogP4.33
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 153289942
(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
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)-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)-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
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 153289822
3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155419866
(3R,6R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698760
(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-4,1'-cyclopropane]-9,12-dione
CID 153289933
(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione
CID 166970212
bis([(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate);(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 157128498
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 153289703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2CCC(CF)CN12.
What is the InChIKey of (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?
The InChIKey is DDNPOJTUUKQZBL-BWFGELNCSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c27-11-14-5-8-21-30(12-14)26(35)24-25(34)19(33)9-10-31(24)32(21)23-15-6-7-18(28)22(29)17(15)13-36-20-4-2-1-3-16(20)23/h1-4,6-7,9-10,14,21,23,34H,5,8,11-13H2/t14?,21-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.54 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-(fluoromethyl)-11-hydroxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 153289941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).