(3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione

C26H22FN3O4S — CID 139336421

IUPAC(3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione
SMILESO=C1c2c(O)c(=O)cc(-c3cc(F)cc4c3Cc3ccccc3SC4)n2N[C@@H]2COCC3(CC3)N12
InChIInChI=1S/C26H22FN3O4S/c27-16-7-15-12-35-21-4-2-1-3-14(21)8-17(15)18(9-16)19-10-20(31)24(32)23-25(33)29-22(28-30(19)23)11-34-13-26(29)5-6-26/h1-4,7,9-10,22,28,32H,5-6,8,11-13H2/t22-/m0/s1
InChIKeyIZDZNPXYYPFUTE-QFIPXVFZSA-N
MW491.54 g/mol
LogP3.44
Rot. Bonds1

About (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-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)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione (PubChem CID 139336421) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione.

Molecular Properties

Compound Name(3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione
PubChem CID139336421
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name(3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione
SMILESO=C1c2c(O)c(=O)cc(-c3cc(F)cc4c3Cc3ccccc3SC4)n2N[C@@H]2COCC3(CC3)N12
InChIInChI=1S/C26H22FN3O4S/c27-16-7-15-12-35-21-4-2-1-3-14(21)8-17(15)18(9-16)19-10-20(31)24(32)23-25(33)29-22(28-30(19)23)11-34-13-26(29)5-6-26/h1-4,7,9-10,22,28,32H,5-6,8,11-13H2/t22-/m0/s1
InChIKeyIZDZNPXYYPFUTE-QFIPXVFZSA-N
XLogP3.44
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione with MolForge

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Related Compounds

(3R)-11-hydroxy-14-[7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-10-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 167281456
8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155420058
[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate
CID 145333634
[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-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 dihydrogen phosphate
CID 155419997
[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate
CID 155420013
(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
(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
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179465
[3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate
CID 155419894
4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate
CID 145179530
7,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134484231
[(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate
CID 134318267

Frequently Asked Questions

What is the IUPAC name of (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione?
The IUPAC name of (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione (CID 139336421) is (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione.
What is the SMILES notation for (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione?
The canonical SMILES for (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione is O=C1c2c(O)c(=O)cc(-c3cc(F)cc4c3Cc3ccccc3SC4)n2N[C@@H]2COCC3(CC3)N12.
What is the InChIKey of (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione?
The InChIKey is IZDZNPXYYPFUTE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c27-16-7-15-12-35-21-4-2-1-3-14(21)8-17(15)18(9-16)19-10-20(31)24(32)23-25(33)29-22(28-30(19)23)11-34-13-26(29)5-6-26/h1-4,7,9-10,22,28,32H,5-6,8,11-13H2/t22-/m0/s1.
What are the key properties of (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-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)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione has a molecular weight of 491.54 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione is sourced from PubChem (CID 139336421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).