2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one

C13H18FN3O — CID 154637395

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
SMILESCCN1CCc2cn(C/C(=C/F)CN)cc2C1=O
InChIInChI=1S/C13H18FN3O/c1-2-17-4-3-11-8-16(7-10(5-14)6-15)9-12(11)13(17)18/h5,8-9H,2-4,6-7,15H2,1H3/b10-5+
InChIKeyLDROQYGYGRBKOX-BJMVGYQFSA-N
MW251.30 g/mol
LogP1.32
Rot. Bonds4

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 154637395) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
PubChem CID154637395
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
SMILESCCN1CCc2cn(C/C(=C/F)CN)cc2C1=O
InChIInChI=1S/C13H18FN3O/c1-2-17-4-3-11-8-16(7-10(5-14)6-15)9-12(11)13(17)18/h5,8-9H,2-4,6-7,15H2,1H3/b10-5+
InChIKeyLDROQYGYGRBKOX-BJMVGYQFSA-N
XLogP1.32
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one (CID 154637395) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one is CCN1CCc2cn(C/C(=C/F)CN)cc2C1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is LDROQYGYGRBKOX-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-2-17-4-3-11-8-16(7-10(5-14)6-15)9-12(11)13(17)18/h5,8-9H,2-4,6-7,15H2,1H3/b10-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 251.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethyl-6,7-dihydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 154637395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).