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

C18H22FN3O2 — CID 23646016

IUPAC(5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C18H22FN3O2/c19-15-4-3-12-10-22(11-14(12)7-15)17(23)13-8-16(20-9-13)18(24)21-5-1-2-6-21/h3-4,7,13,16,20H,1-2,5-6,8-11H2/t13-,16-/m0/s1
InChIKeyYUJVPLHCLCZNNR-BBRMVZONSA-N
MW331.39 g/mol
LogP1.27
Rot. Bonds2

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

(5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 23646016) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID23646016
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C18H22FN3O2/c19-15-4-3-12-10-22(11-14(12)7-15)17(23)13-8-16(20-9-13)18(24)21-5-1-2-6-21/h3-4,7,13,16,20H,1-2,5-6,8-11H2/t13-,16-/m0/s1
InChIKeyYUJVPLHCLCZNNR-BBRMVZONSA-N
XLogP1.27
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 ≤ 51.27
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
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-{[(3R)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646023
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 (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (CID 23646016) is (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is YUJVPLHCLCZNNR-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-15-4-3-12-10-22(11-14(12)7-15)17(23)13-8-16(20-9-13)18(24)21-5-1-2-6-21/h3-4,7,13,16,20H,1-2,5-6,8-11H2/t13-,16-/m0/s1.
What are the key properties of (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
(5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 23646016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).