1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione

C22H16F2N2O3S — CID 172970475

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CC1(F)F
InChIInChI=1S/C22H16F2N2O3S/c23-22(24)12-26(25-10-9-16(27)20(28)19(25)21(22)29)18-14-6-2-1-5-13(14)11-30-17-8-4-3-7-15(17)18/h1-10,18,28H,11-12H2
InChIKeyAWYPSNGNNUHVQO-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.72
Rot. Bonds1

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione (PubChem CID 172970475) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione
PubChem CID172970475
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CC1(F)F
InChIInChI=1S/C22H16F2N2O3S/c23-22(24)12-26(25-10-9-16(27)20(28)19(25)21(22)29)18-14-6-2-1-5-13(14)11-30-17-8-4-3-7-15(17)18/h1-10,18,28H,11-12H2
InChIKeyAWYPSNGNNUHVQO-UHFFFAOYSA-N
XLogP3.72
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione with MolForge

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Related Compounds

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368515
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368484
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
1-(8-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione
CID 139335275
5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione
CID 172970732
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1,3-dimethoxypropan-2-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368464
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368746
(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155065339
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368763
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione
CID 172970441
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 139336635
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 170063856

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione (CID 172970475) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CC1(F)F.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione?
The InChIKey is AWYPSNGNNUHVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c23-22(24)12-26(25-10-9-16(27)20(28)19(25)21(22)29)18-14-6-2-1-5-13(14)11-30-17-8-4-3-7-15(17)18/h1-10,18,28H,11-12H2.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione has a molecular weight of 426.44 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3,3-difluoro-5-hydroxy-2H-pyrido[1,2-b]pyridazine-4,6-dione is sourced from PubChem (CID 172970475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).