4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide

C16H17FN2O4 — CID 170701593

IUPAC4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1C(=O)C2=CC=CC(C)(F)C=C2C1=O
InChIInChI=1S/C16H17FN2O4/c1-10(5-6-13(21)18-9-20)19-14(22)11-4-3-7-16(2,17)8-12(11)15(19)23/h3-4,7-10H,5-6H2,1-2H3,(H,18,20,21)
InChIKeyPEZQFQWFFNYVES-UHFFFAOYSA-N
MW320.32 g/mol
LogP0.95
Rot. Bonds5

About 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide

4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide (PubChem CID 170701593) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide.

Molecular Properties

Compound Name4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide
PubChem CID170701593
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1C(=O)C2=CC=CC(C)(F)C=C2C1=O
InChIInChI=1S/C16H17FN2O4/c1-10(5-6-13(21)18-9-20)19-14(22)11-4-3-7-16(2,17)8-12(11)15(19)23/h3-4,7-10H,5-6H2,1-2H3,(H,18,20,21)
InChIKeyPEZQFQWFFNYVES-UHFFFAOYSA-N
XLogP0.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide?
The IUPAC name of 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide (CID 170701593) is 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide.
What is the SMILES notation for 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide?
The canonical SMILES for 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide is CC(CCC(=O)NC=O)N1C(=O)C2=CC=CC(C)(F)C=C2C1=O.
What is the InChIKey of 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide?
The InChIKey is PEZQFQWFFNYVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-10(5-6-13(21)18-9-20)19-14(22)11-4-3-7-16(2,17)8-12(11)15(19)23/h3-4,7-10H,5-6H2,1-2H3,(H,18,20,21).
What are the key properties of 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide?
4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide has a molecular weight of 320.32 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide is sourced from PubChem (CID 170701593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).