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

C24H19F2N3O4S — CID 155015839

IUPAC(3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2Cc3ccc(F)c(F)c3Sc3ccccc32)[C@@H]2COCCN12
InChIInChI=1S/C24H19F2N3O4S/c25-15-6-5-13-11-16(14-3-1-2-4-18(14)34-23(13)20(15)26)29-19-12-33-10-9-27(19)24(32)21-22(31)17(30)7-8-28(21)29/h1-8,16,19,31H,9-12H2/t16-,19+/m0/s1
InChIKeyDJTVJXCLKZDFBM-QFBILLFUSA-N
MW483.50 g/mol
LogP3.03
Rot. Bonds1

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

(3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155015839) has the molecular formula C24H19F2N3O4S and a molecular weight of 483.50 g/mol. Its IUPAC name is (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155015839
Molecular FormulaC24H19F2N3O4S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name(3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2Cc3ccc(F)c(F)c3Sc3ccccc32)[C@@H]2COCCN12
InChIInChI=1S/C24H19F2N3O4S/c25-15-6-5-13-11-16(14-3-1-2-4-18(14)34-23(13)20(15)26)29-19-12-33-10-9-27(19)24(32)21-22(31)17(30)7-8-28(21)29/h1-8,16,19,31H,9-12H2/t16-,19+/m0/s1
InChIKeyDJTVJXCLKZDFBM-QFBILLFUSA-N
XLogP3.03
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
(3R)-2-[(13R)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 154628187
2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156547938
2-(5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155104591
(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155104590
(3R)-2-[(11R)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170381013
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482130
(3R)-11-hydroxy-2-[(2R)-5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 172970278
2-(1,2,3,4,4a,6,11,11a-octahydrobenzo[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 138482136
(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015773
11-hydroxy-2-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-3,5,7,10,12,14(18)-hexaen-9-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155016187
2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482382

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155015839) is (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-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]2Cc3ccc(F)c(F)c3Sc3ccccc32)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is DJTVJXCLKZDFBM-QFBILLFUSA-N. The full InChI is InChI=1S/C24H19F2N3O4S/c25-15-6-5-13-11-16(14-3-1-2-4-18(14)34-23(13)20(15)26)29-19-12-33-10-9-27(19)24(32)21-22(31)17(30)7-8-28(21)29/h1-8,16,19,31H,9-12H2/t16-,19+/m0/s1.
What are the key properties of (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 483.50 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155015839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).