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

C16H19FN2O2 — CID 103196929

IUPAC1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C(Cc1ccc(F)cc1)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C16H19FN2O2/c17-12-5-3-11(4-6-12)8-13(20)10-19-7-1-2-14-15(19)9-18-16(14)21/h3-6,14-15H,1-2,7-10H2,(H,18,21)
InChIKeyXTUIBROTEJXAPP-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.15
Rot. Bonds4

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

1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196929) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196929
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C(Cc1ccc(F)cc1)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C16H19FN2O2/c17-12-5-3-11(4-6-12)8-13(20)10-19-7-1-2-14-15(19)9-18-16(14)21/h3-6,14-15H,1-2,7-10H2,(H,18,21)
InChIKeyXTUIBROTEJXAPP-UHFFFAOYSA-N
XLogP1.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-oxo-3-phenylpropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196938
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
CID 102727225
1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 107507591
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196954
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-(4-fluorophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-2-one
CID 62052910
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103196650
(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684122
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
1-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196984
1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196187

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196929) is 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C(Cc1ccc(F)cc1)CN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XTUIBROTEJXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-12-5-3-11(4-6-12)8-13(20)10-19-7-1-2-14-15(19)9-18-16(14)21/h3-6,14-15H,1-2,7-10H2,(H,18,21).
What are the key properties of 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 290.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).