1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol

C22H28N2O — CID 58277876

IUPAC1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol
SMILESOC(Cc1ccncc1)Cc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C22H28N2O/c25-22(15-17-6-10-23-11-7-17)16-18-4-5-19-8-12-24(21-2-1-3-21)13-9-20(19)14-18/h4-7,10-11,14,21-22,25H,1-3,8-9,12-13,15-16H2
InChIKeyXDOBKVLEYXMUNT-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.18
Rot. Bonds5

About 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol

1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol (PubChem CID 58277876) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol
PubChem CID58277876
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol
SMILESOC(Cc1ccncc1)Cc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C22H28N2O/c25-22(15-17-6-10-23-11-7-17)16-18-4-5-19-8-12-24(21-2-1-3-21)13-9-20(19)14-18/h4-7,10-11,14,21-22,25H,1-3,8-9,12-13,15-16H2
InChIKeyXDOBKVLEYXMUNT-UHFFFAOYSA-N
XLogP3.18
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol?
The IUPAC name of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol (CID 58277876) is 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol?
The canonical SMILES for 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol is OC(Cc1ccncc1)Cc1ccc2c(c1)CCN(C1CCC1)CC2.
What is the InChIKey of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol?
The InChIKey is XDOBKVLEYXMUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c25-22(15-17-6-10-23-11-7-17)16-18-4-5-19-8-12-24(21-2-1-3-21)13-9-20(19)14-18/h4-7,10-11,14,21-22,25H,1-3,8-9,12-13,15-16H2.
What are the key properties of 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol?
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol has a molecular weight of 336.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 58277876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).