(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H34F2N2O5 — CID 118656045

IUPAC(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)cc(F)c2c1NCCO2
InChIInChI=1S/C32H34F2N2O5/c1-16-22-14-36(30(37)19-8-7-9-20(33)12-19)15-23(22)17(2)26(29(31(38)39)41-32(4,5)6)25(16)21-13-24(34)28-27(18(21)3)35-10-11-40-28/h7-9,12-13,29,35H,10-11,14-15H2,1-6H3,(H,38,39)/t29-/m0/s1
InChIKeyWKERTIYGEHPICQ-LJAQVGFWSA-N
MW564.63 g/mol
LogP6.46
Rot. Bonds5

About (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118656045) has the molecular formula C32H34F2N2O5 and a molecular weight of 564.63 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118656045
Molecular FormulaC32H34F2N2O5
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)cc(F)c2c1NCCO2
InChIInChI=1S/C32H34F2N2O5/c1-16-22-14-36(30(37)19-8-7-9-20(33)12-19)15-23(22)17(2)26(29(31(38)39)41-32(4,5)6)25(16)21-13-24(34)28-27(18(21)3)35-10-11-40-28/h7-9,12-13,29,35H,10-11,14-15H2,1-6H3,(H,38,39)/t29-/m0/s1
InChIKeyWKERTIYGEHPICQ-LJAQVGFWSA-N
XLogP6.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118656045) is (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)cc(F)c2c1NCCO2.
What is the InChIKey of (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WKERTIYGEHPICQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34F2N2O5/c1-16-22-14-36(30(37)19-8-7-9-20(33)12-19)15-23(22)17(2)26(29(31(38)39)41-32(4,5)6)25(16)21-13-24(34)28-27(18(21)3)35-10-11-40-28/h7-9,12-13,29,35H,10-11,14-15H2,1-6H3,(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 564.63 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118656045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).