1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H20FN3O — CID 106531134

IUPAC1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCNCc1cc(F)cc(N2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C15H20FN3O/c1-17-8-10-5-11(16)7-12(6-10)19-4-2-3-13-14(19)9-18-15(13)20/h5-7,13-14,17H,2-4,8-9H2,1H3,(H,18,20)
InChIKeyUVUSQSYKEGHWKQ-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.26
Rot. Bonds3

About 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 106531134) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID106531134
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCNCc1cc(F)cc(N2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C15H20FN3O/c1-17-8-10-5-11(16)7-12(6-10)19-4-2-3-13-14(19)9-18-15(13)20/h5-7,13-14,17H,2-4,8-9H2,1H3,(H,18,20)
InChIKeyUVUSQSYKEGHWKQ-UHFFFAOYSA-N
XLogP1.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 106531134) is 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CNCc1cc(F)cc(N2CCCC3C(=O)NCC32)c1.
What is the InChIKey of 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UVUSQSYKEGHWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-17-8-10-5-11(16)7-12(6-10)19-4-2-3-13-14(19)9-18-15(13)20/h5-7,13-14,17H,2-4,8-9H2,1H3,(H,18,20).
What are the key properties of 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 277.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(methylaminomethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 106531134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).