methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate

C25H27FN2O4 — CID 25246419

IUPACmethyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate
SMILESCOC(=O)C(NC1C2=C(CCCC2)C(=O)N1Cc1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C25H27FN2O4/c1-31-19-7-5-6-17(14-19)22(25(30)32-2)27-23-20-8-3-4-9-21(20)24(29)28(23)15-16-10-12-18(26)13-11-16/h5-7,10-14,22-23,27H,3-4,8-9,15H2,1-2H3
InChIKeyYAFVFQOVUCDTMT-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.88
Rot. Bonds7

About methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate

methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate (PubChem CID 25246419) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate
PubChem CID25246419
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Namemethyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate
SMILESCOC(=O)C(NC1C2=C(CCCC2)C(=O)N1Cc1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C25H27FN2O4/c1-31-19-7-5-6-17(14-19)22(25(30)32-2)27-23-20-8-3-4-9-21(20)24(29)28(23)15-16-10-12-18(26)13-11-16/h5-7,10-14,22-23,27H,3-4,8-9,15H2,1-2H3
InChIKeyYAFVFQOVUCDTMT-UHFFFAOYSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate with MolForge

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Related Compounds

methyl 2-(3-methoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]amino]acetate
CID 25246687
methyl 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]amino]-2-naphthalen-2-ylacetate
CID 25246471
methyl 2-(3-methoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60786504
ethyl 2-(cyclohexylamino)-2-(3-methoxyphenyl)acetate
CID 60998192
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
methyl (2R)-2-amino-2-(3-methoxyphenyl)acetate;hydrochloride
CID 171219744
2-(4-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 60799315
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 84746345
2-(3-methoxyphenyl)-2-(methylamino)acetamide
CID 60797274
2-(cyclohexylamino)-2-(3-methoxyphenyl)acetic acid
CID 54892787
N-[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-3-methoxybenzamide
CID 42528068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate (CID 25246419) is methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate is COC(=O)C(NC1C2=C(CCCC2)C(=O)N1Cc1ccc(F)cc1)c1cccc(OC)c1.
What is the InChIKey of methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate?
The InChIKey is YAFVFQOVUCDTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-31-19-7-5-6-17(14-19)22(25(30)32-2)27-23-20-8-3-4-9-21(20)24(29)28(23)15-16-10-12-18(26)13-11-16/h5-7,10-14,22-23,27H,3-4,8-9,15H2,1-2H3.
What are the key properties of methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate?
methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate has a molecular weight of 438.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]-2-(3-methoxyphenyl)acetate is sourced from PubChem (CID 25246419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).