3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide

C16H12FN3O3 — CID 4598523

IUPAC3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide
SMILESC1=CC(=CC=C1NC(=O)CCN2C(=O)C3=C(C2=O)C=NC=C3)F
InChIInChI=1S/C16H12FN3O3/c17-10-1-3-11(4-2-10)19-14(21)6-8-20-15(22)12-5-7-18-9-13(12)16(20)23/h1-5,7,9H,6,8H2,(H,19,21)
InChIKeyPPABXBCHPLBUPC-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.70
Rot. Bonds4

About 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide

3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide (PubChem CID 4598523) has the molecular formula C16H12FN3O3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide
PubChem CID4598523
Molecular FormulaC16H12FN3O3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide
SMILESC1=CC(=CC=C1NC(=O)CCN2C(=O)C3=C(C2=O)C=NC=C3)F
InChIInChI=1S/C16H12FN3O3/c17-10-1-3-11(4-2-10)19-14(21)6-8-20-15(22)12-5-7-18-9-13(12)16(20)23/h1-5,7,9H,6,8H2,(H,19,21)
InChIKeyPPABXBCHPLBUPC-UHFFFAOYSA-N
XLogP0.70
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity491

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide (CID 4598523) is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide is C1=CC(=CC=C1NC(=O)CCN2C(=O)C3=C(C2=O)C=NC=C3)F.
What is the InChIKey of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide?
The InChIKey is PPABXBCHPLBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-10-1-3-11(4-2-10)19-14(21)6-8-20-15(22)12-5-7-18-9-13(12)16(20)23/h1-5,7,9H,6,8H2,(H,19,21).
What are the key properties of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide?
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide has a molecular weight of 313.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 4598523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).