4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide

C28H34FN3O3 — CID 25222651

IUPAC4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
SMILESCOC[C@H](C)NC(=O)c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(C4CCC4)C2)C3=O)c(F)c1
InChIInChI=1S/C28H34FN3O3/c1-18(17-35-2)30-27(33)21-7-8-24(26(29)15-21)19-6-9-25-20(14-19)10-13-32(28(25)34)23-11-12-31(16-23)22-4-3-5-22/h6-9,14-15,18,22-23H,3-5,10-13,16-17H2,1-2H3,(H,30,33)/t18-,23-/m0/s1
InChIKeyOOTGOQGYJGSYME-MBSDFSHPSA-N
MW479.60 g/mol
LogP3.88
Rot. Bonds7

About 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide

4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide (PubChem CID 25222651) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
PubChem CID25222651
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
SMILESCOC[C@H](C)NC(=O)c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(C4CCC4)C2)C3=O)c(F)c1
InChIInChI=1S/C28H34FN3O3/c1-18(17-35-2)30-27(33)21-7-8-24(26(29)15-21)19-6-9-25-20(14-19)10-13-32(28(25)34)23-11-12-31(16-23)22-4-3-5-22/h6-9,14-15,18,22-23H,3-5,10-13,16-17H2,1-2H3,(H,30,33)/t18-,23-/m0/s1
InChIKeyOOTGOQGYJGSYME-MBSDFSHPSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
The IUPAC name of 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide (CID 25222651) is 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
The canonical SMILES for 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide is COC[C@H](C)NC(=O)c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(C4CCC4)C2)C3=O)c(F)c1.
What is the InChIKey of 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
The InChIKey is OOTGOQGYJGSYME-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-18(17-35-2)30-27(33)21-7-8-24(26(29)15-21)19-6-9-25-20(14-19)10-13-32(28(25)34)23-11-12-31(16-23)22-4-3-5-22/h6-9,14-15,18,22-23H,3-5,10-13,16-17H2,1-2H3,(H,30,33)/t18-,23-/m0/s1.
What are the key properties of 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide has a molecular weight of 479.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide is sourced from PubChem (CID 25222651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).