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

C27H29N3O4 — CID 22632258

IUPAC2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H29N3O4/c31-26(32)17-22-15-21-10-11-24(34-14-6-13-29-25-9-4-5-12-28-25)16-23(21)19-30(27(22)33)18-20-7-2-1-3-8-20/h1-5,7-12,16,22H,6,13-15,17-19H2,(H,28,29)(H,31,32)
InChIKeyNBZLHCNTIHLZJK-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.14
Rot. Bonds10

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

2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632258) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632258
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H29N3O4/c31-26(32)17-22-15-21-10-11-24(34-14-6-13-29-25-9-4-5-12-28-25)16-23(21)19-30(27(22)33)18-20-7-2-1-3-8-20/h1-5,7-12,16,22H,6,13-15,17-19H2,(H,28,29)(H,31,32)
InChIKeyNBZLHCNTIHLZJK-UHFFFAOYSA-N
XLogP4.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-benzyl-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-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632258) is 2-[2-benzyl-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-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is NBZLHCNTIHLZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(32)17-22-15-21-10-11-24(34-14-6-13-29-25-9-4-5-12-28-25)16-23(21)19-30(27(22)33)18-20-7-2-1-3-8-20/h1-5,7-12,16,22H,6,13-15,17-19H2,(H,28,29)(H,31,32).
What are the key properties of 2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).