2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C21H25N3O4 — CID 15486068

IUPAC2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIInChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
InChIKeyQEVFARCJUDGBHM-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.57
Rot. Bonds8

About 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 15486068) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID15486068
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIInChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
InChIKeyQEVFARCJUDGBHM-UHFFFAOYSA-N
XLogP2.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid 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 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 15486068) is 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O.
What is the InChIKey of 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is QEVFARCJUDGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 383.45 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 15486068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).