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

C15H16ClN3 — CID 155562772

IUPAC3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESClc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIInChI=1S/C15H16ClN3/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
InChIKeyYKNGCWMRKPURKE-UHFFFAOYSA-N
MW273.77 g/mol
LogP2.41
Rot. Bonds2

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

3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 155562772) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID155562772
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESClc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIInChI=1S/C15H16ClN3/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
InChIKeyYKNGCWMRKPURKE-UHFFFAOYSA-N
XLogP2.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
CID 449126
7-(6-Chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene
CID 71458995
4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-phenethyl-piperidine
CID 10618874
4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-(3-phenyl-propyl)-piperidine
CID 10738530
1-(Cyclohexylmethyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidine
CID 10760813
4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-methyl-piperidine
CID 10826290
3-(4-Chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine
CID 67268994
3-Benzyl-6-chloropyridazine
CID 6404535
4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidine
CID 1486813
N-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
CID 122184671
3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155512645
3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155513179

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 155562772) is 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is Clc1ccc(Cc2cc3c(nn2)CCNCC3)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is YKNGCWMRKPURKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/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-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 273.77 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 155562772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).