1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione

C22H14F2N2O3S — CID 172970479

IUPAC1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione
SMILESO=c1ccn2c(c1O)c(=O)ccn2C1c2ccccc2SCc2c1ccc(F)c2F
InChIInChI=1S/C22H14F2N2O3S/c23-15-6-5-12-14(19(15)24)11-30-18-4-2-1-3-13(18)20(12)25-9-7-16(27)21-22(29)17(28)8-10-26(21)25/h1-10,20,29H,11H2
InChIKeyYCWNLFPTQLATJN-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.69
Rot. Bonds1

About 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione

1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione (PubChem CID 172970479) has the molecular formula C22H14F2N2O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione.

Molecular Properties

Compound Name1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione
PubChem CID172970479
Molecular FormulaC22H14F2N2O3S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione
SMILESO=c1ccn2c(c1O)c(=O)ccn2C1c2ccccc2SCc2c1ccc(F)c2F
InChIInChI=1S/C22H14F2N2O3S/c23-15-6-5-12-14(19(15)24)11-30-18-4-2-1-3-13(18)20(12)25-9-7-16(27)21-22(29)17(28)8-10-26(21)25/h1-10,20,29H,11H2
InChIKeyYCWNLFPTQLATJN-UHFFFAOYSA-N
XLogP3.69
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione with MolForge

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Related Compounds

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
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)-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
(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
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
(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
(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
1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione
CID 146304637
(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
(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
1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione
CID 146304701
methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate
CID 146304642

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione?
The IUPAC name of 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione (CID 172970479) is 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione.
What is the SMILES notation for 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione?
The canonical SMILES for 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione is O=c1ccn2c(c1O)c(=O)ccn2C1c2ccccc2SCc2c1ccc(F)c2F.
What is the InChIKey of 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione?
The InChIKey is YCWNLFPTQLATJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O3S/c23-15-6-5-12-14(19(15)24)11-30-18-4-2-1-3-13(18)20(12)25-9-7-16(27)21-22(29)17(28)8-10-26(21)25/h1-10,20,29H,11H2.
What are the key properties of 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione?
1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione has a molecular weight of 424.43 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione is sourced from PubChem (CID 172970479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).