5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine

C21H20FN3O — CID 66964862

IUPAC5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(Oc2ccc3c(c2)CNCCC3c2ccccc2F)nn1
InChIInChI=1S/C21H20FN3O/c1-14-6-9-21(25-24-14)26-16-7-8-17-15(12-16)13-23-11-10-18(17)19-4-2-3-5-20(19)22/h2-9,12,18,23H,10-11,13H2,1H3
InChIKeyNRRVGBFLUBMESS-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.34
Rot. Bonds3

About 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66964862) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66964862
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(Oc2ccc3c(c2)CNCCC3c2ccccc2F)nn1
InChIInChI=1S/C21H20FN3O/c1-14-6-9-21(25-24-14)26-16-7-8-17-15(12-16)13-23-11-10-18(17)19-4-2-3-5-20(19)22/h2-9,12,18,23H,10-11,13H2,1H3
InChIKeyNRRVGBFLUBMESS-UHFFFAOYSA-N
XLogP4.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66964862) is 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine is Cc1ccc(Oc2ccc3c(c2)CNCCC3c2ccccc2F)nn1.
What is the InChIKey of 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is NRRVGBFLUBMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-14-6-9-21(25-24-14)26-16-7-8-17-15(12-16)13-23-11-10-18(17)19-4-2-3-5-20(19)22/h2-9,12,18,23H,10-11,13H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 349.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66964862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).