7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

C25H22FN3 — CID 66963870

IUPAC7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc3ccccc3c2)c2cc(F)c(-c3cccnn3)cc2C1
InChIInChI=1S/C25H22FN3/c1-29-12-10-21(19-9-8-17-5-2-3-6-18(17)13-19)22-15-24(26)23(14-20(22)16-29)25-7-4-11-27-28-25/h2-9,11,13-15,21H,10,12,16H2,1H3
InChIKeyXUJCDJRAENZXHX-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.40
Rot. Bonds2

About 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66963870) has the molecular formula C25H22FN3 and a molecular weight of 383.47 g/mol. Its IUPAC name is 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66963870
Molecular FormulaC25H22FN3
Molecular Weight383.47 g/mol
Exact Mass383.18
IUPAC Name7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc3ccccc3c2)c2cc(F)c(-c3cccnn3)cc2C1
InChIInChI=1S/C25H22FN3/c1-29-12-10-21(19-9-8-17-5-2-3-6-18(17)13-19)22-15-24(26)23(14-20(22)16-29)25-7-4-11-27-28-25/h2-9,11,13-15,21H,10,12,16H2,1H3
InChIKeyXUJCDJRAENZXHX-UHFFFAOYSA-N
XLogP5.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (CID 66963870) is 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2ccc3ccccc3c2)c2cc(F)c(-c3cccnn3)cc2C1.
What is the InChIKey of 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is XUJCDJRAENZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3/c1-29-12-10-21(19-9-8-17-5-2-3-6-18(17)13-19)22-15-24(26)23(14-20(22)16-29)25-7-4-11-27-28-25/h2-9,11,13-15,21H,10,12,16H2,1H3.
What are the key properties of 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 383.47 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-5-naphthalen-2-yl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66963870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).