methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate

C25H27FN2O3 — CID 68732666

IUPACmethyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)c(F)c1
InChIInChI=1S/C25H27FN2O3/c1-31-25(30)18-6-7-21(23(26)14-18)16-5-8-22-17(13-16)9-12-28(24(22)29)20-10-11-27(15-20)19-3-2-4-19/h5-8,13-14,19-20H,2-4,9-12,15H2,1H3
InChIKeyIBSBTVCRPLQGKP-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.90
Rot. Bonds4

About methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate

methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate (PubChem CID 68732666) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
PubChem CID68732666
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Namemethyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)c(F)c1
InChIInChI=1S/C25H27FN2O3/c1-31-25(30)18-6-7-21(23(26)14-18)16-5-8-22-17(13-16)9-12-28(24(22)29)20-10-11-27(15-20)19-3-2-4-19/h5-8,13-14,19-20H,2-4,9-12,15H2,1H3
InChIKeyIBSBTVCRPLQGKP-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
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methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
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methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
CID 170452588
methyl 4-((4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)piperazin-1-yl)methyl)benzoate
CID 2877260
Methyl 4-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}benzoate
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Methyl 2-fluoro-6-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]benzoate
CID 46230306
Methyl 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}benzoate
CID 70759121
Methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
CID 72842870
Ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate
CID 162668741
Hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate (CID 68732666) is methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)c(F)c1.
What is the InChIKey of methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate?
The InChIKey is IBSBTVCRPLQGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-31-25(30)18-6-7-21(23(26)14-18)16-5-8-22-17(13-16)9-12-28(24(22)29)20-10-11-27(15-20)19-3-2-4-19/h5-8,13-14,19-20H,2-4,9-12,15H2,1H3.
What are the key properties of methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate?
methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate has a molecular weight of 422.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate is sourced from PubChem (CID 68732666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).