(2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

C96H127F2N7O7 — CID 158136022

IUPAC(2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESCc1ccc2c(c1)CCO[C@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1cccc2c1[C@H]([C@@H]1CCCN1)OCC2.Fc1cccc2c1CCO[C@H]2[C@@H]1CCCN1.Fc1cccc2c1[C@H]([C@@H]1CCCN1)OCC2
InChIInChI=1S/5C14H19NO.2C13H16FNO/c1-10-4-2-5-11-7-9-16-14(13(10)11)12-6-3-8-15-12;1-10-4-5-12-11(9-10)6-8-16-14(12)13-3-2-7-15-13;3*1-10-4-5-11-6-8-16-14(12(11)9-10)13-3-2-7-15-13;14-11-4-1-3-10-9(11)6-8-16-13(10)12-5-2-7-15-12;14-10-4-1-3-9-6-8-16-13(12(9)10)11-5-2-7-15-11/h2,4-5,12,14-15H,3,6-9H2,1H3;4*4-5,9,13-15H,2-3,6-8H2,1H3;1,3-4,12-13,15H,2,5-8H2;1,3-4,11,13,15H,2,5-8H2/t12-,14-;4*13-,14+;12-,13+;11-,13-/m0000000/s1
InChIKeyFTIZRHFSTSSVKS-ITGHSHOOSA-N
MW1529.11 g/mol
LogP16.19
Rot. Bonds7

About (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

(2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (PubChem CID 158136022) has the molecular formula C96H127F2N7O7 and a molecular weight of 1529.11 g/mol. Its IUPAC name is (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
PubChem CID158136022
Molecular FormulaC96H127F2N7O7
Molecular Weight1529.11 g/mol
Exact Mass1527.98
IUPAC Name(2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESCc1ccc2c(c1)CCO[C@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1cccc2c1[C@H]([C@@H]1CCCN1)OCC2.Fc1cccc2c1CCO[C@H]2[C@@H]1CCCN1.Fc1cccc2c1[C@H]([C@@H]1CCCN1)OCC2
InChIInChI=1S/5C14H19NO.2C13H16FNO/c1-10-4-2-5-11-7-9-16-14(13(10)11)12-6-3-8-15-12;1-10-4-5-12-11(9-10)6-8-16-14(12)13-3-2-7-15-13;3*1-10-4-5-11-6-8-16-14(12(11)9-10)13-3-2-7-15-13;14-11-4-1-3-10-9(11)6-8-16-13(10)12-5-2-7-15-12;14-10-4-1-3-9-6-8-16-13(12(9)10)11-5-2-7-15-11/h2,4-5,12,14-15H,3,6-9H2,1H3;4*4-5,9,13-15H,2-3,6-8H2,1H3;1,3-4,12-13,15H,2,5-8H2;1,3-4,11,13,15H,2,5-8H2/t12-,14-;4*13-,14+;12-,13+;11-,13-/m0000000/s1
InChIKeyFTIZRHFSTSSVKS-ITGHSHOOSA-N
XLogP16.19
TPSA148.82 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.11
LogP ≤ 516.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The IUPAC name of (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (CID 158136022) is (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The canonical SMILES for (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCCN1.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1ccc2c(c1)[C@H]([C@@H]1CCCN1)OCC2.Cc1cccc2c1[C@H]([C@@H]1CCCN1)OCC2.Fc1cccc2c1CCO[C@H]2[C@@H]1CCCN1.Fc1cccc2c1[C@H]([C@@H]1CCCN1)OCC2.
What is the InChIKey of (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The InChIKey is FTIZRHFSTSSVKS-ITGHSHOOSA-N. The full InChI is InChI=1S/5C14H19NO.2C13H16FNO/c1-10-4-2-5-11-7-9-16-14(13(10)11)12-6-3-8-15-12;1-10-4-5-12-11(9-10)6-8-16-14(12)13-3-2-7-15-13;3*1-10-4-5-11-6-8-16-14(12(11)9-10)13-3-2-7-15-13;14-11-4-1-3-10-9(11)6-8-16-13(10)12-5-2-7-15-12;14-10-4-1-3-9-6-8-16-13(12(9)10)11-5-2-7-15-11/h2,4-5,12,14-15H,3,6-9H2,1H3;4*4-5,9,13-15H,2-3,6-8H2,1H3;1,3-4,12-13,15H,2,5-8H2;1,3-4,11,13,15H,2,5-8H2/t12-,14-;4*13-,14+;12-,13+;11-,13-/m0000000/s1.
What are the key properties of (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
(2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine has a molecular weight of 1529.11 g/mol, XLogP of 16.19, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine;tris((2S)-2-[(1R)-7-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine);(2S)-2-[(1R)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is sourced from PubChem (CID 158136022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).