8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine

C21H17F4N3O2 — CID 68504203

IUPAC8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESFc1cc(F)cc(OC2CCNCc3cc(-c4ccc(OC(F)F)nn4)ccc32)c1
InChIInChI=1S/C21H17F4N3O2/c22-14-8-15(23)10-16(9-14)29-19-5-6-26-11-13-7-12(1-2-17(13)19)18-3-4-20(28-27-18)30-21(24)25/h1-4,7-10,19,21,26H,5-6,11H2
InChIKeyOTJLBGHWTLNHCZ-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.64
Rot. Bonds5

About 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine

8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 68504203) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID68504203
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESFc1cc(F)cc(OC2CCNCc3cc(-c4ccc(OC(F)F)nn4)ccc32)c1
InChIInChI=1S/C21H17F4N3O2/c22-14-8-15(23)10-16(9-14)29-19-5-6-26-11-13-7-12(1-2-17(13)19)18-3-4-20(28-27-18)30-21(24)25/h1-4,7-10,19,21,26H,5-6,11H2
InChIKeyOTJLBGHWTLNHCZ-UHFFFAOYSA-N
XLogP4.64
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 68504203) is 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine is Fc1cc(F)cc(OC2CCNCc3cc(-c4ccc(OC(F)F)nn4)ccc32)c1.
What is the InChIKey of 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is OTJLBGHWTLNHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c22-14-8-15(23)10-16(9-14)29-19-5-6-26-11-13-7-12(1-2-17(13)19)18-3-4-20(28-27-18)30-21(24)25/h1-4,7-10,19,21,26H,5-6,11H2.
What are the key properties of 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 419.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(difluoromethoxy)pyridazin-3-yl]-5-(3,5-difluorophenoxy)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 68504203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).