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

C24H21F2N3O4S — CID 145179465

IUPAC7,8-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
SMILESFc1ccc2c(c1F)CSc1ccccc1C2.O=C1c2c(O)c(=O)ccn2N[C@@H]2COCCN12
InChIInChI=1S/C14H10F2S.C10H11N3O4/c15-12-6-5-9-7-10-3-1-2-4-13(10)17-8-11(9)14(12)16;14-6-1-2-13-8(9(6)15)10(16)12-3-4-17-5-7(12)11-13/h1-6H,7-8H2;1-2,7,11,15H,3-5H2/t;7-/m.0/s1
InChIKeyACWBLUCOGBRGTC-ZLTKDMPESA-N
MW485.51 g/mol
LogP3.07
Rot. Bonds

About 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

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 (PubChem CID 145179465) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,8-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
PubChem CID145179465
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name7,8-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
SMILESFc1ccc2c(c1F)CSc1ccccc1C2.O=C1c2c(O)c(=O)ccn2N[C@@H]2COCCN12
InChIInChI=1S/C14H10F2S.C10H11N3O4/c15-12-6-5-9-7-10-3-1-2-4-13(10)17-8-11(9)14(12)16;14-6-1-2-13-8(9(6)15)10(16)12-3-4-17-5-7(12)11-13/h1-6H,7-8H2;1-2,7,11,15H,3-5H2/t;7-/m.0/s1
InChIKeyACWBLUCOGBRGTC-ZLTKDMPESA-N
XLogP3.07
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155575089
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179433
(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
(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)-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
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134318480
(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
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)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 142286031
(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-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 138482125
(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
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 145179456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc2c(c1F)CSc1ccccc1C2.O=C1c2c(O)c(=O)ccn2N[C@@H]2COCCN12.
What is the InChIKey of 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?
The InChIKey is ACWBLUCOGBRGTC-ZLTKDMPESA-N. The full InChI is InChI=1S/C14H10F2S.C10H11N3O4/c15-12-6-5-9-7-10-3-1-2-4-13(10)17-8-11(9)14(12)16;14-6-1-2-13-8(9(6)15)10(16)12-3-4-17-5-7(12)11-13/h1-6H,7-8H2;1-2,7,11,15H,3-5H2/t;7-/m.0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.51 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145179465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).