5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

C21H18F3N3 — CID 66963617

IUPAC5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2F)CNCCC3c2cccc(F)c2F)nn1
InChIInChI=1S/C21H18F3N3/c1-12-5-8-19(27-26-12)16-7-6-13-14(9-10-25-11-17(13)20(16)23)15-3-2-4-18(22)21(15)24/h2-8,14,25H,9-11H2,1H3
InChIKeySKVPHPHXAXPJBL-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.49
Rot. Bonds2

About 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66963617) has the molecular formula C21H18F3N3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66963617
Molecular FormulaC21H18F3N3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2F)CNCCC3c2cccc(F)c2F)nn1
InChIInChI=1S/C21H18F3N3/c1-12-5-8-19(27-26-12)16-7-6-13-14(9-10-25-11-17(13)20(16)23)15-3-2-4-18(22)21(15)24/h2-8,14,25H,9-11H2,1H3
InChIKeySKVPHPHXAXPJBL-UHFFFAOYSA-N
XLogP4.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine with MolForge

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Related Compounds

3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155512645
3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155513179
3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155527636
3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155539425
3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155549312
(+)-6-(4-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-n-methylpyridazin-3-amine
CID 49806607
4-(4-Methylphenyl)-7-pyridazin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 122197234
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
6-[5-(2,4-Difluorophenyl)-9-fluoro-2-methyl-1,3-dihydro-2-benzazepin-8-yl]pyridazin-3-amine
CID 16006648
6-(1-Methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine
CID 22948760
5-(4-Chloro-3-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66763572

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66963617) is 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is Cc1ccc(-c2ccc3c(c2F)CNCCC3c2cccc(F)c2F)nn1.
What is the InChIKey of 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is SKVPHPHXAXPJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3/c1-12-5-8-19(27-26-12)16-7-6-13-14(9-10-25-11-17(13)20(16)23)15-3-2-4-18(22)21(15)24/h2-8,14,25H,9-11H2,1H3.
What are the key properties of 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 369.39 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenyl)-9-fluoro-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66963617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).