3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine

C22H24N4O — CID 10021441

IUPAC3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)[nH]n1
InChIInChI=1S/C22H24N4O/c1-2-19(3-1)26-12-9-16-4-6-20(14-17(16)10-13-26)27-22-7-5-18(15-23-22)21-8-11-24-25-21/h4-8,11,14-15,19H,1-3,9-10,12-13H2,(H,24,25)
InChIKeyUNXMMFNRDHRUHR-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.22
Rot. Bonds4

About 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine

3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10021441) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10021441
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)[nH]n1
InChIInChI=1S/C22H24N4O/c1-2-19(3-1)26-12-9-16-4-6-20(14-17(16)10-13-26)27-22-7-5-18(15-23-22)21-8-11-24-25-21/h4-8,11,14-15,19H,1-3,9-10,12-13H2,(H,24,25)
InChIKeyUNXMMFNRDHRUHR-UHFFFAOYSA-N
XLogP4.22
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine (CID 10021441) is 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine is c1cc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)[nH]n1.
What is the InChIKey of 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UNXMMFNRDHRUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-19(3-1)26-12-9-16-4-6-20(14-17(16)10-13-26)27-22-7-5-18(15-23-22)21-8-11-24-25-21/h4-8,11,14-15,19H,1-3,9-10,12-13H2,(H,24,25).
What are the key properties of 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 360.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).