2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

C27H31F3N2O4 — CID 88884469

IUPAC2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESC/C=C\C(=C/C=C/c1nc(C)c(CN2CCc3ccc(OC(C)(C)C(=O)O)cc3CC2)o1)C(F)(F)F
InChIInChI=1S/C27H31F3N2O4/c1-5-7-21(27(28,29)30)8-6-9-24-31-18(2)23(35-24)17-32-14-12-19-10-11-22(16-20(19)13-15-32)36-26(3,4)25(33)34/h5-11,16H,12-15,17H2,1-4H3,(H,33,34)/b7-5-,9-6+,21-8+
InChIKeyYFVXHTHBUQPHLW-PJLLOIEPSA-N
MW504.55 g/mol
LogP5.90
Rot. Bonds8

About 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (PubChem CID 88884469) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
PubChem CID88884469
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESC/C=C\C(=C/C=C/c1nc(C)c(CN2CCc3ccc(OC(C)(C)C(=O)O)cc3CC2)o1)C(F)(F)F
InChIInChI=1S/C27H31F3N2O4/c1-5-7-21(27(28,29)30)8-6-9-24-31-18(2)23(35-24)17-32-14-12-19-10-11-22(16-20(19)13-15-32)36-26(3,4)25(33)34/h5-11,16H,12-15,17H2,1-4H3,(H,33,34)/b7-5-,9-6+,21-8+
InChIKeyYFVXHTHBUQPHLW-PJLLOIEPSA-N
XLogP5.90
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic 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-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (CID 88884469) is 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is C/C=C\C(=C/C=C/c1nc(C)c(CN2CCc3ccc(OC(C)(C)C(=O)O)cc3CC2)o1)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The InChIKey is YFVXHTHBUQPHLW-PJLLOIEPSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-5-7-21(27(28,29)30)8-6-9-24-31-18(2)23(35-24)17-32-14-12-19-10-11-22(16-20(19)13-15-32)36-26(3,4)25(33)34/h5-11,16H,12-15,17H2,1-4H3,(H,33,34)/b7-5-,9-6+,21-8+.
What are the key properties of 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid has a molecular weight of 504.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 88884469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).