5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

C22H22ClN3 — CID 66964763

IUPAC5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CCC3c2ccc(Cl)cc2)nn1
InChIInChI=1S/C22H22ClN3/c1-15-3-10-22(25-24-15)17-6-9-20-18(13-17)14-26(2)12-11-21(20)16-4-7-19(23)8-5-16/h3-10,13,21H,11-12,14H2,1-2H3
InChIKeyKGGZCTVXCOSVIF-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.07
Rot. Bonds2

About 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66964763) has the molecular formula C22H22ClN3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66964763
Molecular FormulaC22H22ClN3
Molecular Weight363.89 g/mol
Exact Mass363.15
IUPAC Name5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CCC3c2ccc(Cl)cc2)nn1
InChIInChI=1S/C22H22ClN3/c1-15-3-10-22(25-24-15)17-6-9-20-18(13-17)14-26(2)12-11-21(20)16-4-7-19(23)8-5-16/h3-10,13,21H,11-12,14H2,1-2H3
InChIKeyKGGZCTVXCOSVIF-UHFFFAOYSA-N
XLogP5.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyphenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964582
5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964444
5-(3-chloro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964923
N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide
CID 66963765
5-(3-fluoro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66965265
7-fluoro-5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964677
2-methyl-7-(6-methylpyridazin-3-yl)-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996070
(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 162328219
4-(1-benzofuran-6-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 68997755
4-(1H-indazol-6-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 68997660
4-(1-benzothiophen-5-yl)-2-methyl-7-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 69001296
5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol
CID 66965204

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 66964763) is 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(-c2ccc3c(c2)CN(C)CCC3c2ccc(Cl)cc2)nn1.
What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is KGGZCTVXCOSVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3/c1-15-3-10-22(25-24-15)17-6-9-20-18(13-17)14-26(2)12-11-21(20)16-4-7-19(23)8-5-16/h3-10,13,21H,11-12,14H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 363.89 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66964763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).