3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

C15H16FN3 — CID 155513179

IUPAC3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESFc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIInChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-14-10-12-5-7-17-8-6-15(12)19-18-14/h1-4,10,17H,5-9H2
InChIKeyJFMGIQYZJAHLFQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.89
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 155513179) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID155513179
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESFc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIInChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-14-10-12-5-7-17-8-6-15(12)19-18-14/h1-4,10,17H,5-9H2
InChIKeyJFMGIQYZJAHLFQ-UHFFFAOYSA-N
XLogP1.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 155513179) is 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is Fc1ccc(Cc2cc3c(nn2)CCNCC3)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is JFMGIQYZJAHLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-14-10-12-5-7-17-8-6-15(12)19-18-14/h1-4,10,17H,5-9H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 257.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 155513179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).