2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid

C34H26F3N3O6 — CID 134810031

IUPAC2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)CC(COc2ccc4cnccc4c2)O3)cc1
InChIInChI=1S/C34H26F3N3O6/c35-34(36,37)25-3-1-2-21(14-25)17-40-18-28(19-44-27-9-6-24-16-38-12-10-23(24)15-27)46-29-11-13-39-32(31(29)33(40)43)22-4-7-26(8-5-22)45-20-30(41)42/h1-16,28H,17-20H2,(H,41,42)
InChIKeyVBUXOSMLLINVDG-UHFFFAOYSA-N
MW629.59 g/mol
LogP6.26
Rot. Bonds9

About 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid

2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid (PubChem CID 134810031) has the molecular formula C34H26F3N3O6 and a molecular weight of 629.59 g/mol. Its IUPAC name is 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid
PubChem CID134810031
Molecular FormulaC34H26F3N3O6
Molecular Weight629.59 g/mol
Exact Mass629.18
IUPAC Name2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)CC(COc2ccc4cnccc4c2)O3)cc1
InChIInChI=1S/C34H26F3N3O6/c35-34(36,37)25-3-1-2-21(14-25)17-40-18-28(19-44-27-9-6-24-16-38-12-10-23(24)15-27)46-29-11-13-39-32(31(29)33(40)43)22-4-7-26(8-5-22)45-20-30(41)42/h1-16,28H,17-20H2,(H,41,42)
InChIKeyVBUXOSMLLINVDG-UHFFFAOYSA-N
XLogP6.26
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid (CID 134810031) is 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2nccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)CC(COc2ccc4cnccc4c2)O3)cc1.
What is the InChIKey of 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid?
The InChIKey is VBUXOSMLLINVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O6/c35-34(36,37)25-3-1-2-21(14-25)17-40-18-28(19-44-27-9-6-24-16-38-12-10-23(24)15-27)46-29-11-13-39-32(31(29)33(40)43)22-4-7-26(8-5-22)45-20-30(41)42/h1-16,28H,17-20H2,(H,41,42).
What are the key properties of 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid?
2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid has a molecular weight of 629.59 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(isoquinolin-6-yloxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[3,4-f][1,4]oxazepin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 134810031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).