1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone

C18H22FN3O2 — CID 23646023

IUPAC1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1
InChIInChI=1S/C18H22FN3O2/c19-15-5-6-21(11-15)18(24)16-7-14(8-20-16)17(23)22-9-12-3-1-2-4-13(12)10-22/h1-4,14-16,20H,5-11H2/t14-,15+,16-/m0/s1
InChIKeyHLOXULRREFVHRH-XHSDSOJGSA-N
MW331.39 g/mol
LogP1.08
Rot. Bonds2

About 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone

1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone (PubChem CID 23646023) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone
PubChem CID23646023
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1
InChIInChI=1S/C18H22FN3O2/c19-15-5-6-21(11-15)18(24)16-7-14(8-20-16)17(23)22-9-12-3-1-2-4-13(12)10-22/h1-4,14-16,20H,5-11H2/t14-,15+,16-/m0/s1
InChIKeyHLOXULRREFVHRH-XHSDSOJGSA-N
XLogP1.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
2-{[(3S,5S)-5-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16223559
3-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}-1,3-thiazolidine
CID 16226604
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
(2S)-1-(2-{[3-(2,3-dihydro-1H-isoindol-2-yl)-3-oxopropyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11573417
5-chloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 11681778
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223560
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)-5,5-dimethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223762
5-fluoro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646016
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-5-(trifluoromethyl)-2,3-dihydro-1H-isoindole
CID 23646017
5-methyl-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646018
2-{[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646024

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone (CID 23646023) is 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone is O=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone?
The InChIKey is HLOXULRREFVHRH-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-15-5-6-21(11-15)18(24)16-7-14(8-20-16)17(23)22-9-12-3-1-2-4-13(12)10-22/h1-4,14-16,20H,5-11H2/t14-,15+,16-/m0/s1.
What are the key properties of 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone?
1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[(3S,5S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 23646023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).