5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine

C20H15F2N3 — CID 66964342

IUPAC5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
SMILESFc1ccc(C2=CCNCc3cc(-c4cccnn4)ccc32)cc1F
InChIInChI=1S/C20H15F2N3/c21-18-6-4-13(11-19(18)22)17-7-9-23-12-15-10-14(3-5-16(15)17)20-2-1-8-24-25-20/h1-8,10-11,23H,9,12H2
InChIKeyLVLSDMURPIMYDG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.96
Rot. Bonds2

About 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine

5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine (PubChem CID 66964342) has the molecular formula C20H15F2N3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
PubChem CID66964342
Molecular FormulaC20H15F2N3
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
SMILESFc1ccc(C2=CCNCc3cc(-c4cccnn4)ccc32)cc1F
InChIInChI=1S/C20H15F2N3/c21-18-6-4-13(11-19(18)22)17-7-9-23-12-15-10-14(3-5-16(15)17)20-2-1-8-24-25-20/h1-8,10-11,23H,9,12H2
InChIKeyLVLSDMURPIMYDG-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine?
The IUPAC name of 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine (CID 66964342) is 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine?
The canonical SMILES for 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine is Fc1ccc(C2=CCNCc3cc(-c4cccnn4)ccc32)cc1F.
What is the InChIKey of 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine?
The InChIKey is LVLSDMURPIMYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3/c21-18-6-4-13(11-19(18)22)17-7-9-23-12-15-10-14(3-5-16(15)17)20-2-1-8-24-25-20/h1-8,10-11,23H,9,12H2.
What are the key properties of 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine?
5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine has a molecular weight of 335.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine is sourced from PubChem (CID 66964342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).