6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one

C14H16FN3O2 — CID 138669976

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESNC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)C2
InChIInChI=1S/C14H16FN3O2/c15-4-9(5-16)8-20-13-3-10-7-18(11-1-2-11)14(19)12(10)6-17-13/h3-4,6,11H,1-2,5,7-8,16H2/b9-4+
InChIKeyWZRSZAKLBSLWSG-RUDMXATFSA-N
MW277.30 g/mol
LogP1.39
Rot. Bonds5

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 138669976) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID138669976
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESNC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)C2
InChIInChI=1S/C14H16FN3O2/c15-4-9(5-16)8-20-13-3-10-7-18(11-1-2-11)14(19)12(10)6-17-13/h3-4,6,11H,1-2,5,7-8,16H2/b9-4+
InChIKeyWZRSZAKLBSLWSG-RUDMXATFSA-N
XLogP1.39
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one (CID 138669976) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one is NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)C2.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is WZRSZAKLBSLWSG-RUDMXATFSA-N. The full InChI is InChI=1S/C14H16FN3O2/c15-4-9(5-16)8-20-13-3-10-7-18(11-1-2-11)14(19)12(10)6-17-13/h3-4,6,11H,1-2,5,7-8,16H2/b9-4+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 277.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 138669976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).