1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine

C14H23N3 — CID 177071136

IUPAC1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine
SMILESCC(C)c1nnc(C(C)C)c2c1CCNCC2
InChIInChI=1S/C14H23N3/c1-9(2)13-11-5-7-15-8-6-12(11)14(10(3)4)17-16-13/h9-10,15H,5-8H2,1-4H3
InChIKeyXTCAXIOIVDITGS-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.41
Rot. Bonds2

About 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine

1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine (PubChem CID 177071136) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine
PubChem CID177071136
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine
SMILESCC(C)c1nnc(C(C)C)c2c1CCNCC2
InChIInChI=1S/C14H23N3/c1-9(2)13-11-5-7-15-8-6-12(11)14(10(3)4)17-16-13/h9-10,15H,5-8H2,1-4H3
InChIKeyXTCAXIOIVDITGS-UHFFFAOYSA-N
XLogP2.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155512645
3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155527636
3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
CID 155539425
3,4,5-Tritert-butyl-6-piperidin-4-ylpyridazine
CID 21040094
4,5-Dimethyl-3,6-di(propan-2-yl)pyridazine
CID 58119422
4-Methyl-3,5,6-tri(propan-2-yl)pyridazine
CID 58164679
3,5-Dimethyl-4,6-dipropylpyridazine
CID 58250561
3,5-Dimethyl-4,6-di(propan-2-yl)pyridazine
CID 58935761
3,4,5-Trimethyl-6-propan-2-ylpyridazine
CID 59339142
3-Benzyl-4,5-dimethyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazine
CID 67179789
1,4-ditert-butyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyridazine
CID 71066706
1,4-Ditert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyridazine
CID 71066739

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine?
The IUPAC name of 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine (CID 177071136) is 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine.
What is the SMILES notation for 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine?
The canonical SMILES for 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine is CC(C)c1nnc(C(C)C)c2c1CCNCC2.
What is the InChIKey of 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine?
The InChIKey is XTCAXIOIVDITGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-9(2)13-11-5-7-15-8-6-12(11)14(10(3)4)17-16-13/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine?
1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine has a molecular weight of 233.36 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 1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyridazino[4,5-d]azepine is sourced from PubChem (CID 177071136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).