1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H22FN3O — CID 103194861

IUPAC1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(N)C(c1ccc(F)cc1)N1CCCC2C(=O)NCC21
InChIInChI=1S/C16H22FN3O/c1-10(18)15(11-4-6-12(17)7-5-11)20-8-2-3-13-14(20)9-19-16(13)21/h4-7,10,13-15H,2-3,8-9,18H2,1H3,(H,19,21)
InChIKeyZGKMLLFVKWXCIM-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.42
Rot. Bonds3

About 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194861) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194861
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(N)C(c1ccc(F)cc1)N1CCCC2C(=O)NCC21
InChIInChI=1S/C16H22FN3O/c1-10(18)15(11-4-6-12(17)7-5-11)20-8-2-3-13-14(20)9-19-16(13)21/h4-7,10,13-15H,2-3,8-9,18H2,1H3,(H,19,21)
InChIKeyZGKMLLFVKWXCIM-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-amino-1-(3-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194771
1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194875
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196409
1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196452
1-[4-(1-aminoethyl)-2-fluorophenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196427
2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanehydrazide
CID 103198404
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
CID 103196641
1-(4-fluorophenyl)-1-(2-propylpiperidin-1-yl)propan-2-amine
CID 83053529
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196421

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194861) is 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(N)C(c1ccc(F)cc1)N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZGKMLLFVKWXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-10(18)15(11-4-6-12(17)7-5-11)20-8-2-3-13-14(20)9-19-16(13)21/h4-7,10,13-15H,2-3,8-9,18H2,1H3,(H,19,21).
What are the key properties of 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 291.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).