2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

C20H25FN2O6 — CID 155339193

IUPAC2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIInChI=1S/C20H25FN2O6/c1-20(2,3)29-19(27)22-10-13(9-21)12-28-15-5-4-14-6-7-23(11-17(24)25)18(26)16(14)8-15/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,27)(H,24,25)/b13-9+
InChIKeyFHXNJOVIBBMGKX-UKTHLTGXSA-N
MW408.43 g/mol
LogP2.53
Rot. Bonds7

About 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (PubChem CID 155339193) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
PubChem CID155339193
Molecular FormulaC20H25FN2O6
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Name2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIInChI=1S/C20H25FN2O6/c1-20(2,3)29-19(27)22-10-13(9-21)12-28-15-5-4-14-6-7-23(11-17(24)25)18(26)16(14)8-15/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,27)(H,24,25)/b13-9+
InChIKeyFHXNJOVIBBMGKX-UKTHLTGXSA-N
XLogP2.53
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic 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-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (CID 155339193) is 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)C(=O)N(CC(=O)O)CC2.
What is the InChIKey of 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The InChIKey is FHXNJOVIBBMGKX-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-20(2,3)29-19(27)22-10-13(9-21)12-28-15-5-4-14-6-7-23(11-17(24)25)18(26)16(14)8-15/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,27)(H,24,25)/b13-9+.
What are the key properties of 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid has a molecular weight of 408.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 155339193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).