3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C27H23F4N5O2 — CID 58063623

IUPAC3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cccc(N)c1
InChIInChI=1S/C27H23F4N5O2/c1-38-25-13-17(8-9-19(25)16-4-2-5-18(32)12-16)22-14-36(34-33-22)24-11-10-20-21(28)6-3-7-23(20)35(26(24)37)15-27(29,30)31/h2-9,12-14,24H,10-11,15,32H2,1H3
InChIKeyLIFZFEYJKXWGPC-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.42
Rot. Bonds5

About 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063623) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID58063623
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cccc(N)c1
InChIInChI=1S/C27H23F4N5O2/c1-38-25-13-17(8-9-19(25)16-4-2-5-18(32)12-16)22-14-36(34-33-22)24-11-10-20-21(28)6-3-7-23(20)35(26(24)37)15-27(29,30)31/h2-9,12-14,24H,10-11,15,32H2,1H3
InChIKeyLIFZFEYJKXWGPC-UHFFFAOYSA-N
XLogP5.42
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063623) is 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cccc(N)c1.
What is the InChIKey of 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is LIFZFEYJKXWGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-38-25-13-17(8-9-19(25)16-4-2-5-18(32)12-16)22-14-36(34-33-22)24-11-10-20-21(28)6-3-7-23(20)35(26(24)37)15-27(29,30)31/h2-9,12-14,24H,10-11,15,32H2,1H3.
What are the key properties of 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 525.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 58063623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).