2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C34H38F3N3O6 — CID 22632193

IUPAC2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2)c1cccc[n+]1[O-]
InChIInChI=1S/C34H38F3N3O6/c1-33(2,3)20-30(41)39(29-7-4-5-15-40(29)45)14-6-16-46-28-13-10-24-17-25(19-31(42)43)32(44)38(22-26(24)18-28)21-23-8-11-27(12-9-23)34(35,36)37/h4-5,7-13,15,18,25H,6,14,16-17,19-22H2,1-3H3,(H,42,43)
InChIKeyNITCHRQOFBNRTP-UHFFFAOYSA-N
MW641.69 g/mol
LogP5.75
Rot. Bonds11

About 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632193) has the molecular formula C34H38F3N3O6 and a molecular weight of 641.69 g/mol. Its IUPAC name is 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632193
Molecular FormulaC34H38F3N3O6
Molecular Weight641.69 g/mol
Exact Mass641.27
IUPAC Name2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2)c1cccc[n+]1[O-]
InChIInChI=1S/C34H38F3N3O6/c1-33(2,3)20-30(41)39(29-7-4-5-15-40(29)45)14-6-16-46-28-13-10-24-17-25(19-31(42)43)32(44)38(22-26(24)18-28)21-23-8-11-27(12-9-23)34(35,36)37/h4-5,7-13,15,18,25H,6,14,16-17,19-22H2,1-3H3,(H,42,43)
InChIKeyNITCHRQOFBNRTP-UHFFFAOYSA-N
XLogP5.75
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632193) is 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-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-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CC(C)(C)CC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CC(=O)O)C2)c1cccc[n+]1[O-].
What is the InChIKey of 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is NITCHRQOFBNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O6/c1-33(2,3)20-30(41)39(29-7-4-5-15-40(29)45)14-6-16-46-28-13-10-24-17-25(19-31(42)43)32(44)38(22-26(24)18-28)21-23-8-11-27(12-9-23)34(35,36)37/h4-5,7-13,15,18,25H,6,14,16-17,19-22H2,1-3H3,(H,42,43).
What are the key properties of 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 641.69 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).