2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

C28H32FN3O2 — CID 57463597

IUPAC2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C4CCC4)C2)C3=O)cc1F)N1CCCC1
InChIInChI=1S/C28H32FN3O2/c29-26-17-20(7-9-25(26)27(33)30-12-1-2-13-30)19-6-8-24-21(16-19)10-15-32(28(24)34)23-11-14-31(18-23)22-4-3-5-22/h6-9,16-17,22-23H,1-5,10-15,18H2/t23-/m1/s1
InChIKeyIGKZHYWTTOVLNM-HSZRJFAPSA-N
MW461.58 g/mol
LogP4.35
Rot. Bonds4

About 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 57463597) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID57463597
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C4CCC4)C2)C3=O)cc1F)N1CCCC1
InChIInChI=1S/C28H32FN3O2/c29-26-17-20(7-9-25(26)27(33)30-12-1-2-13-30)19-6-8-24-21(16-19)10-15-32(28(24)34)23-11-14-31(18-23)22-4-3-5-22/h6-9,16-17,22-23H,1-5,10-15,18H2/t23-/m1/s1
InChIKeyIGKZHYWTTOVLNM-HSZRJFAPSA-N
XLogP4.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 57463597) is 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C4CCC4)C2)C3=O)cc1F)N1CCCC1.
What is the InChIKey of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IGKZHYWTTOVLNM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-26-17-20(7-9-25(26)27(33)30-12-1-2-13-30)19-6-8-24-21(16-19)10-15-32(28(24)34)23-11-14-31(18-23)22-4-3-5-22/h6-9,16-17,22-23H,1-5,10-15,18H2/t23-/m1/s1.
What are the key properties of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 461.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57463597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).