5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

C21H19F2N3 — CID 12002484

IUPAC5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2cc(F)cc(F)c2)c2ccc(-c3cccnn3)cc2C1
InChIInChI=1S/C21H19F2N3/c1-26-8-6-20(15-10-17(22)12-18(23)11-15)19-5-4-14(9-16(19)13-26)21-3-2-7-24-25-21/h2-5,7,9-12,20H,6,8,13H2,1H3
InChIKeyIILYIHNQAMGSJS-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.39
Rot. Bonds2

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

5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 12002484) has the molecular formula C21H19F2N3 and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID12002484
Molecular FormulaC21H19F2N3
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2cc(F)cc(F)c2)c2ccc(-c3cccnn3)cc2C1
InChIInChI=1S/C21H19F2N3/c1-26-8-6-20(15-10-17(22)12-18(23)11-15)19-5-4-14(9-16(19)13-26)21-3-2-7-24-25-21/h2-5,7,9-12,20H,6,8,13H2,1H3
InChIKeyIILYIHNQAMGSJS-UHFFFAOYSA-N
XLogP4.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (CID 12002484) is 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2cc(F)cc(F)c2)c2ccc(-c3cccnn3)cc2C1.
What is the InChIKey of 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is IILYIHNQAMGSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3/c1-26-8-6-20(15-10-17(22)12-18(23)11-15)19-5-4-14(9-16(19)13-26)21-3-2-7-24-25-21/h2-5,7,9-12,20H,6,8,13H2,1H3.
What are the key properties of 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 351.40 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 12002484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).