methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate

C22H26FN3O3 — CID 90852704

IUPACmethyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate
SMILESCNC[C@H](C)c1ccc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)OC)cc1C
InChIInChI=1S/C22H26FN3O3/c1-12-7-14(5-6-16(12)13(2)10-24-3)20(22(28)29-4)26-19-9-17-15(8-18(19)23)11-25-21(17)27/h5-9,11,13,20,24-27H,10H2,1-4H3/t13-,20?/m0/s1
InChIKeyZAQSKFKNTGAFLL-SZQRVLIRSA-N
MW399.47 g/mol
LogP3.97
Rot. Bonds7

About methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate

methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate (PubChem CID 90852704) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate
PubChem CID90852704
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Namemethyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate
SMILESCNC[C@H](C)c1ccc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)OC)cc1C
InChIInChI=1S/C22H26FN3O3/c1-12-7-14(5-6-16(12)13(2)10-24-3)20(22(28)29-4)26-19-9-17-15(8-18(19)23)11-25-21(17)27/h5-9,11,13,20,24-27H,10H2,1-4H3/t13-,20?/m0/s1
InChIKeyZAQSKFKNTGAFLL-SZQRVLIRSA-N
XLogP3.97
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate with MolForge

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Related Compounds

4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid
CID 169209612
2-(2-fluorophenyl)-N-(3-hydroxy-2H-isoindol-5-yl)acetamide
CID 90789017
(4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
CID 90793548
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate
CID 90868061
2-(2,4-difluorophenyl)-2-hydroxy-N-(3-hydroxy-2H-isoindol-5-yl)acetamide
CID 90953627
2-(4-fluorophenyl)-N-(3-hydroxy-2H-isoindol-5-yl)acetamide
CID 90954984
3-(4-fluorophenyl)-1-(3-hydroxy-2H-isoindol-5-yl)piperazin-2-one
CID 91178201
2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide
CID 91368614
2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
CID 91534032
2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
CID 91581851
3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 123183113
3-[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 123728288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate?
The IUPAC name of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate (CID 90852704) is methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate is CNC[C@H](C)c1ccc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)OC)cc1C.
What is the InChIKey of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate?
The InChIKey is ZAQSKFKNTGAFLL-SZQRVLIRSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-12-7-14(5-6-16(12)13(2)10-24-3)20(22(28)29-4)26-19-9-17-15(8-18(19)23)11-25-21(17)27/h5-9,11,13,20,24-27H,10H2,1-4H3/t13-,20?/m0/s1.
What are the key properties of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate?
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate has a molecular weight of 399.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate is sourced from PubChem (CID 90852704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).