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

C29H26F4N4O3 — CID 58063580

IUPAC3-[4-[4-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCOc1ccc(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OC)cc1
InChIInChI=1S/C29H26F4N4O3/c1-3-40-20-10-7-18(8-11-20)21-12-9-19(15-27(21)39-2)24-16-37(35-34-24)26-14-13-22-23(30)5-4-6-25(22)36(28(26)38)17-29(31,32)33/h4-12,15-16,26H,3,13-14,17H2,1-2H3
InChIKeyVNUXWRQXBDMYGH-UHFFFAOYSA-N
MW554.54 g/mol
LogP6.24
Rot. Bonds7

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

3-[4-[4-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063580) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-[4-[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID58063580
Molecular FormulaC29H26F4N4O3
Molecular Weight554.54 g/mol
Exact Mass554.19
IUPAC Name3-[4-[4-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCOc1ccc(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OC)cc1
InChIInChI=1S/C29H26F4N4O3/c1-3-40-20-10-7-18(8-11-20)21-12-9-19(15-27(21)39-2)24-16-37(35-34-24)26-14-13-22-23(30)5-4-6-25(22)36(28(26)38)17-29(31,32)33/h4-12,15-16,26H,3,13-14,17H2,1-2H3
InChIKeyVNUXWRQXBDMYGH-UHFFFAOYSA-N
XLogP6.24
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063580) is 3-[4-[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CCOc1ccc(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OC)cc1.
What is the InChIKey of 3-[4-[4-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is VNUXWRQXBDMYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-3-40-20-10-7-18(8-11-20)21-12-9-19(15-27(21)39-2)24-16-37(35-34-24)26-14-13-22-23(30)5-4-6-25(22)36(28(26)38)17-29(31,32)33/h4-12,15-16,26H,3,13-14,17H2,1-2H3.
What are the key properties of 3-[4-[4-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
3-[4-[4-(4-ethoxyphenyl)-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 554.54 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-ethoxyphenyl)-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 58063580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).