9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine

C25H19F2N3 — CID 66964377

IUPAC9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
SMILESCN1CC=C(c2cc3ccccc3cc2F)c2ccc(-c3cccnn3)c(F)c2C1
InChIInChI=1S/C25H19F2N3/c1-30-12-10-19(21-13-16-5-2-3-6-17(16)14-23(21)26)18-8-9-20(25(27)22(18)15-30)24-7-4-11-28-29-24/h2-11,13-14H,12,15H2,1H3
InChIKeyUWOOXMZYPRXCNR-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.45
Rot. Bonds2

About 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine

9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine (PubChem CID 66964377) has the molecular formula C25H19F2N3 and a molecular weight of 399.44 g/mol. Its IUPAC name is 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
PubChem CID66964377
Molecular FormulaC25H19F2N3
Molecular Weight399.44 g/mol
Exact Mass399.15
IUPAC Name9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
SMILESCN1CC=C(c2cc3ccccc3cc2F)c2ccc(-c3cccnn3)c(F)c2C1
InChIInChI=1S/C25H19F2N3/c1-30-12-10-19(21-13-16-5-2-3-6-17(16)14-23(21)26)18-8-9-20(25(27)22(18)15-30)24-7-4-11-28-29-24/h2-11,13-14H,12,15H2,1H3
InChIKeyUWOOXMZYPRXCNR-UHFFFAOYSA-N
XLogP5.45
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
The IUPAC name of 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine (CID 66964377) is 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
The canonical SMILES for 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine is CN1CC=C(c2cc3ccccc3cc2F)c2ccc(-c3cccnn3)c(F)c2C1.
What is the InChIKey of 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
The InChIKey is UWOOXMZYPRXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3/c1-30-12-10-19(21-13-16-5-2-3-6-17(16)14-23(21)26)18-8-9-20(25(27)22(18)15-30)24-7-4-11-28-29-24/h2-11,13-14H,12,15H2,1H3.
What are the key properties of 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine has a molecular weight of 399.44 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(3-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 66964377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).