5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine

C20H16ClF2N3 — CID 66964681

IUPAC5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESFc1cc(Cl)ccc1C1CCNCc2c1ccc(-c1cccnn1)c2F
InChIInChI=1S/C20H16ClF2N3/c21-12-3-4-15(18(22)10-12)14-7-9-24-11-17-13(14)5-6-16(20(17)23)19-2-1-8-25-26-19/h1-6,8,10,14,24H,7,9,11H2
InChIKeyQLSKKTAHVVNLRK-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.70
Rot. Bonds2

About 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66964681) has the molecular formula C20H16ClF2N3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66964681
Molecular FormulaC20H16ClF2N3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESFc1cc(Cl)ccc1C1CCNCc2c1ccc(-c1cccnn1)c2F
InChIInChI=1S/C20H16ClF2N3/c21-12-3-4-15(18(22)10-12)14-7-9-24-11-17-13(14)5-6-16(20(17)23)19-2-1-8-25-26-19/h1-6,8,10,14,24H,7,9,11H2
InChIKeyQLSKKTAHVVNLRK-UHFFFAOYSA-N
XLogP4.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine with MolForge

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Related Compounds

4-(3,4-Dichlorophenyl)-7-(pyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 49805152
5-(3,5-Difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 12002484
5-(2,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
CID 16006646
4-(3,4-Dichlorophenyl)-6-fluoro-7-(6-methylpyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 49805021
4-(4-chlorophenyl)-1,1-dimethyl-7-[6-(trifluoromethyl)pyridazin-3-yl]-3,4-dihydro-2H-isoquinoline
CID 49805276
4-(4-Chlorophenyl)-7-(6-(trifluoromethyl)pyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 49806735
5-(4-Chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66763572
1-(4-Chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 66763718
5-(3,5-Difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
CID 66963408
5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963617
5-(5-fluoronaphthalen-2-yl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963619
5-(2,6-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963632

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66964681) is 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine is Fc1cc(Cl)ccc1C1CCNCc2c1ccc(-c1cccnn1)c2F.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is QLSKKTAHVVNLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3/c21-12-3-4-15(18(22)10-12)14-7-9-24-11-17-13(14)5-6-16(20(17)23)19-2-1-8-25-26-19/h1-6,8,10,14,24H,7,9,11H2.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 371.82 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-9-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66964681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).