5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine

C21H22FN3O — CID 170016949

IUPAC5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc4c(c(C5CC(F)CN5)c3)COCC4)cc12
InChIInChI=1S/C21H22FN3O/c1-12-8-24-21-17(12)6-15(9-25-21)14-4-13-2-3-26-11-19(13)18(5-14)20-7-16(22)10-23-20/h4-6,8-9,16,20,23H,2-3,7,10-11H2,1H3,(H,24,25)
InChIKeyIFKSZSJDCHHHGL-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.98
Rot. Bonds2

About 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine

5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 170016949) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID170016949
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc4c(c(C5CC(F)CN5)c3)COCC4)cc12
InChIInChI=1S/C21H22FN3O/c1-12-8-24-21-17(12)6-15(9-25-21)14-4-13-2-3-26-11-19(13)18(5-14)20-7-16(22)10-23-20/h4-6,8-9,16,20,23H,2-3,7,10-11H2,1H3,(H,24,25)
InChIKeyIFKSZSJDCHHHGL-UHFFFAOYSA-N
XLogP3.98
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine (CID 170016949) is 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1c[nH]c2ncc(-c3cc4c(c(C5CC(F)CN5)c3)COCC4)cc12.
What is the InChIKey of 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IFKSZSJDCHHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-12-8-24-21-17(12)6-15(9-25-21)14-4-13-2-3-26-11-19(13)18(5-14)20-7-16(22)10-23-20/h4-6,8-9,16,20,23H,2-3,7,10-11H2,1H3,(H,24,25).
What are the key properties of 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 351.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-fluoropyrrolidin-2-yl)-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 170016949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).