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

C33H37FN2O6 — CID 118656293

IUPAC(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1cncc(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1
InChIInChI=1S/C33H37FN2O6/c1-17-22-9-8-10-41-29(22)26(34)12-23(17)27-18(2)24-15-36(31(37)20-11-21(40-7)14-35-13-20)16-25(24)19(3)28(27)30(32(38)39)42-33(4,5)6/h11-14,30H,8-10,15-16H2,1-7H3,(H,38,39)/t30-/m0/s1
InChIKeyKYRNZECBBITCCC-PMERELPUSA-N
MW576.67 g/mol
LogP6.24
Rot. Bonds6

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

(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118656293) has the molecular formula C33H37FN2O6 and a molecular weight of 576.67 g/mol. Its IUPAC name is (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118656293
Molecular FormulaC33H37FN2O6
Molecular Weight576.67 g/mol
Exact Mass576.26
IUPAC Name(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1cncc(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1
InChIInChI=1S/C33H37FN2O6/c1-17-22-9-8-10-41-29(22)26(34)12-23(17)27-18(2)24-15-36(31(37)20-11-21(40-7)14-35-13-20)16-25(24)19(3)28(27)30(32(38)39)42-33(4,5)6/h11-14,30H,8-10,15-16H2,1-7H3,(H,38,39)/t30-/m0/s1
InChIKeyKYRNZECBBITCCC-PMERELPUSA-N
XLogP6.24
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-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-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118656293) is (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cncc(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1.
What is the InChIKey of (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KYRNZECBBITCCC-PMERELPUSA-N. The full InChI is InChI=1S/C33H37FN2O6/c1-17-22-9-8-10-41-29(22)26(34)12-23(17)27-18(2)24-15-36(31(37)20-11-21(40-7)14-35-13-20)16-25(24)19(3)28(27)30(32(38)39)42-33(4,5)6/h11-14,30H,8-10,15-16H2,1-7H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 576.67 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(5-methoxypyridine-3-carbonyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118656293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).