1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C25H23F3N2O2 — CID 14821780

IUPAC1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(c3ccccc3N)C(=O)C2C)cc1
InChIInChI=1S/C25H23F3N2O2/c1-15-18(16-10-12-17(32-2)13-11-16)14-19-20(25(26,27)28)6-5-9-22(19)30(24(15)31)23-8-4-3-7-21(23)29/h3-13,15,18H,14,29H2,1-2H3
InChIKeySMPAAWOPPAEBRG-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.94
Rot. Bonds3

About 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 14821780) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID14821780
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(c3ccccc3N)C(=O)C2C)cc1
InChIInChI=1S/C25H23F3N2O2/c1-15-18(16-10-12-17(32-2)13-11-16)14-19-20(25(26,27)28)6-5-9-22(19)30(24(15)31)23-8-4-3-7-21(23)29/h3-13,15,18H,14,29H2,1-2H3
InChIKeySMPAAWOPPAEBRG-UHFFFAOYSA-N
XLogP5.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 14821780) is 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc(C2Cc3c(cccc3C(F)(F)F)N(c3ccccc3N)C(=O)C2C)cc1.
What is the InChIKey of 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is SMPAAWOPPAEBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-15-18(16-10-12-17(32-2)13-11-16)14-19-20(25(26,27)28)6-5-9-22(19)30(24(15)31)23-8-4-3-7-21(23)29/h3-13,15,18H,14,29H2,1-2H3.
What are the key properties of 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 440.47 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 14821780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).