3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide

C22H26FN3O — CID 70712548

IUPAC3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc2c(cc1C)CN(c1cccc(C(=O)NC[C@@H]3C[C@H](F)CN3)c1)C2
InChIInChI=1S/C22H26FN3O/c1-14-6-17-12-26(13-18(17)7-15(14)2)21-5-3-4-16(8-21)22(27)25-11-20-9-19(23)10-24-20/h3-8,19-20,24H,9-13H2,1-2H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyOYRAQKWIRNXZDT-PMACEKPBSA-N
MW367.47 g/mol
LogP3.25
Rot. Bonds4

About 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide

3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 70712548) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID70712548
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc2c(cc1C)CN(c1cccc(C(=O)NC[C@@H]3C[C@H](F)CN3)c1)C2
InChIInChI=1S/C22H26FN3O/c1-14-6-17-12-26(13-18(17)7-15(14)2)21-5-3-4-16(8-21)22(27)25-11-20-9-19(23)10-24-20/h3-8,19-20,24H,9-13H2,1-2H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyOYRAQKWIRNXZDT-PMACEKPBSA-N
XLogP3.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 70712548) is 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide is Cc1cc2c(cc1C)CN(c1cccc(C(=O)NC[C@@H]3C[C@H](F)CN3)c1)C2.
What is the InChIKey of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is OYRAQKWIRNXZDT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-14-6-17-12-26(13-18(17)7-15(14)2)21-5-3-4-16(8-21)22(27)25-11-20-9-19(23)10-24-20/h3-8,19-20,24H,9-13H2,1-2H3,(H,25,27)/t19-,20-/m0/s1.
What are the key properties of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 367.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 70712548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).