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

C24H18ClFN2O3S — CID 139335275

IUPAC1-(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
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(Cl)c3F)CC12CC2
InChIInChI=1S/C24H18ClFN2O3S/c25-16-6-5-13-15(19(16)26)11-32-18-4-2-1-3-14(18)20(13)28-12-24(8-9-24)23(31)21-22(30)17(29)7-10-27(21)28/h1-7,10,20,30H,8-9,11-12H2
InChIKeyZKRPVFHYXKJRIV-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.66
Rot. Bonds1

About 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

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 (PubChem CID 139335275) has the molecular formula C24H18ClFN2O3S and a molecular weight of 468.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID139335275
Molecular FormulaC24H18ClFN2O3S
Molecular Weight468.94 g/mol
Exact Mass468.07
IUPAC Name1-(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
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(Cl)c3F)CC12CC2
InChIInChI=1S/C24H18ClFN2O3S/c25-16-6-5-13-15(19(16)26)11-32-18-4-2-1-3-14(18)20(13)28-12-24(8-9-24)23(31)21-22(30)17(29)7-10-27(21)28/h1-7,10,20,30H,8-9,11-12H2
InChIKeyZKRPVFHYXKJRIV-UHFFFAOYSA-N
XLogP4.66
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate
CID 170270411
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
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
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
(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
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
1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484096
(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)-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-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxypyrido[1,2-b]pyridazine-4,6-dione
CID 172970479

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(Cl)c3F)CC12CC2.
What is the InChIKey of 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?
The InChIKey is ZKRPVFHYXKJRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3S/c25-16-6-5-13-15(19(16)26)11-32-18-4-2-1-3-14(18)20(13)28-12-24(8-9-24)23(31)21-22(30)17(29)7-10-27(21)28/h1-7,10,20,30H,8-9,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 468.94 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139335275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).