2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H24FN3O3 — CID 129277499

IUPAC2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc(F)cc3)CC1)C(CO)N(C)C2=O
InChIInChI=1S/C21H24FN3O3/c1-13-11-17-19(18(12-26)24(2)21(17)27)23-20(13)25-9-7-16(8-10-25)28-15-5-3-14(22)4-6-15/h3-6,11,16,18,26H,7-10,12H2,1-2H3
InChIKeyWUSCKAWQPXAFOC-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277499) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277499
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc(F)cc3)CC1)C(CO)N(C)C2=O
InChIInChI=1S/C21H24FN3O3/c1-13-11-17-19(18(12-26)24(2)21(17)27)23-20(13)25-9-7-16(8-10-25)28-15-5-3-14(22)4-6-15/h3-6,11,16,18,26H,7-10,12H2,1-2H3
InChIKeyWUSCKAWQPXAFOC-UHFFFAOYSA-N
XLogP2.70
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277499) is 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CCC(Oc3ccc(F)cc3)CC1)C(CO)N(C)C2=O.
What is the InChIKey of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WUSCKAWQPXAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-13-11-17-19(18(12-26)24(2)21(17)27)23-20(13)25-9-7-16(8-10-25)28-15-5-3-14(22)4-6-15/h3-6,11,16,18,26H,7-10,12H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 385.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).