5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

C21H19ClFN3 — CID 66963717

IUPAC5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc(Cl)cc2)c2ccc(-c3cccnn3)c(F)c2C1
InChIInChI=1S/C21H19ClFN3/c1-26-12-10-16(14-4-6-15(22)7-5-14)17-8-9-18(21(23)19(17)13-26)20-3-2-11-24-25-20/h2-9,11,16H,10,12-13H2,1H3
InChIKeySELQOIMGVAPBSM-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.90
Rot. Bonds2

About 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66963717) has the molecular formula C21H19ClFN3 and a molecular weight of 367.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66963717
Molecular FormulaC21H19ClFN3
Molecular Weight367.86 g/mol
Exact Mass367.13
IUPAC Name5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc(Cl)cc2)c2ccc(-c3cccnn3)c(F)c2C1
InChIInChI=1S/C21H19ClFN3/c1-26-12-10-16(14-4-6-15(22)7-5-14)17-8-9-18(21(23)19(17)13-26)20-3-2-11-24-25-20/h2-9,11,16H,10,12-13H2,1H3
InChIKeySELQOIMGVAPBSM-UHFFFAOYSA-N
XLogP4.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (CID 66963717) is 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2ccc(Cl)cc2)c2ccc(-c3cccnn3)c(F)c2C1.
What is the InChIKey of 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is SELQOIMGVAPBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3/c1-26-12-10-16(14-4-6-15(22)7-5-14)17-8-9-18(21(23)19(17)13-26)20-3-2-11-24-25-20/h2-9,11,16H,10,12-13H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 367.86 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66963717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).