1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one

C15H18ClFN2O — CID 166268638

IUPAC1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(F)C1)N1Cc2cccc(Cl)c2C1
InChIInChI=1S/C15H18ClFN2O/c16-14-3-1-2-11-8-19(10-13(11)14)15(20)5-7-18-6-4-12(17)9-18/h1-3,12H,4-10H2
InChIKeyLHJAJWKMMKXOFL-UHFFFAOYSA-N
MW296.77 g/mol
LogP2.62
Rot. Bonds3

About 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one

1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one (PubChem CID 166268638) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one
PubChem CID166268638
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(F)C1)N1Cc2cccc(Cl)c2C1
InChIInChI=1S/C15H18ClFN2O/c16-14-3-1-2-11-8-19(10-13(11)14)15(20)5-7-18-6-4-12(17)9-18/h1-3,12H,4-10H2
InChIKeyLHJAJWKMMKXOFL-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one (CID 166268638) is 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one is O=C(CCN1CCC(F)C1)N1Cc2cccc(Cl)c2C1.
What is the InChIKey of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The InChIKey is LHJAJWKMMKXOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c16-14-3-1-2-11-8-19(10-13(11)14)15(20)5-7-18-6-4-12(17)9-18/h1-3,12H,4-10H2.
What are the key properties of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one has a molecular weight of 296.77 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dihydroisoindol-2-yl)-3-(3-fluoropyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 166268638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).