2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C23H25F3N2O4 — CID 22632251

IUPAC2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESNCCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C23H25F3N2O4/c24-23(25,26)19-5-2-15(3-6-19)13-28-14-18-11-20(32-9-1-8-27)7-4-16(18)10-17(22(28)31)12-21(29)30/h2-7,11,17H,1,8-10,12-14,27H2,(H,29,30)
InChIKeyFNCANWRSWMGALD-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.61
Rot. Bonds8

About 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632251) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632251
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESNCCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C23H25F3N2O4/c24-23(25,26)19-5-2-15(3-6-19)13-28-14-18-11-20(32-9-1-8-27)7-4-16(18)10-17(22(28)31)12-21(29)30/h2-7,11,17H,1,8-10,12-14,27H2,(H,29,30)
InChIKeyFNCANWRSWMGALD-UHFFFAOYSA-N
XLogP3.61
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632251) is 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is NCCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2.
What is the InChIKey of 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is FNCANWRSWMGALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c24-23(25,26)19-5-2-15(3-6-19)13-28-14-18-11-20(32-9-1-8-27)7-4-16(18)10-17(22(28)31)12-21(29)30/h2-7,11,17H,1,8-10,12-14,27H2,(H,29,30).
What are the key properties of 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 450.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-aminopropoxy)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).