1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone

C25H27N3O3 — CID 167948460

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone
SMILESO=C(CN(CCO)CCOc1ccccn1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H27N3O3/c29-17-15-27(16-18-31-24-11-5-6-14-26-24)19-25(30)28-22-9-3-1-7-20(22)12-13-21-8-2-4-10-23(21)28/h1-11,14,29H,12-13,15-19H2
InChIKeyVYDSGOWLSNBJFZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.22
Rot. Bonds8

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone (PubChem CID 167948460) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone
PubChem CID167948460
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone
SMILESO=C(CN(CCO)CCOc1ccccn1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H27N3O3/c29-17-15-27(16-18-31-24-11-5-6-14-26-24)19-25(30)28-22-9-3-1-7-20(22)12-13-21-8-2-4-10-23(21)28/h1-11,14,29H,12-13,15-19H2
InChIKeyVYDSGOWLSNBJFZ-UHFFFAOYSA-N
XLogP3.22
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone (CID 167948460) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone is O=C(CN(CCO)CCOc1ccccn1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone?
The InChIKey is VYDSGOWLSNBJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-17-15-27(16-18-31-24-11-5-6-14-26-24)19-25(30)28-22-9-3-1-7-20(22)12-13-21-8-2-4-10-23(21)28/h1-11,14,29H,12-13,15-19H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone has a molecular weight of 417.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[2-hydroxyethyl(2-pyridin-2-yloxyethyl)amino]ethanone is sourced from PubChem (CID 167948460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).