(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one

C25H34N2O3 — CID 161436267

IUPAC(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCCCOCCN1Cc2cc(OCCc3cccc(CC)n3)ccc2C[C@@H](C)C1=O
InChIInChI=1S/C25H34N2O3/c1-4-13-29-15-12-27-18-21-17-24(10-9-20(21)16-19(3)25(27)28)30-14-11-23-8-6-7-22(5-2)26-23/h6-10,17,19H,4-5,11-16,18H2,1-3H3/t19-/m1/s1
InChIKeyUKHNOKJJCNZTJD-LJQANCHMSA-N
MW410.56 g/mol
LogP4.21
Rot. Bonds10

About (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one

(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 161436267) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID161436267
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCCCOCCN1Cc2cc(OCCc3cccc(CC)n3)ccc2C[C@@H](C)C1=O
InChIInChI=1S/C25H34N2O3/c1-4-13-29-15-12-27-18-21-17-24(10-9-20(21)16-19(3)25(27)28)30-14-11-23-8-6-7-22(5-2)26-23/h6-10,17,19H,4-5,11-16,18H2,1-3H3/t19-/m1/s1
InChIKeyUKHNOKJJCNZTJD-LJQANCHMSA-N
XLogP4.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one (CID 161436267) is (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one is CCCOCCN1Cc2cc(OCCc3cccc(CC)n3)ccc2C[C@@H](C)C1=O.
What is the InChIKey of (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is UKHNOKJJCNZTJD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-13-29-15-12-27-18-21-17-24(10-9-20(21)16-19(3)25(27)28)30-14-11-23-8-6-7-22(5-2)26-23/h6-10,17,19H,4-5,11-16,18H2,1-3H3/t19-/m1/s1.
What are the key properties of (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 410.56 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 161436267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).