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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Related Compounds

4-[(3Z,4E)-3-(1-fluoroethylidene)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 142615726
3-(2-fluorocyclohexa-1,5-dien-1-yl)-N-[(2R)-1-[(4E)-3-methylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propan-2-yl]propanamide
CID 145077816
3-(2-fluorocyclohexa-1,5-dien-1-yl)-N-[(2S)-1-[(4E)-3-methylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propan-2-yl]propanamide
CID 145077832
4-[(3Z)-3-(1-fluoroprop-2-enylidene)-4-methylidene-2,5-dioxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 168902756
4-[3-ethenyl-4-(1-fluoroethenyl)-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
CID 178055695
4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
CID 169229012
ethene;4-[(3E)-3-ethylidene-4-methylidene-2,5-dioxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 142615669
N-formyl-4-[(3E,4E)-2-oxo-4-prop-2-enylidene-3-propylidenepyrrolidin-1-yl]pentanamide
CID 155357734
4-[(3E,4E)-4-ethylidene-2-oxo-3-propylidenepyrrolidin-1-yl]-N-formylpentanamide
CID 155358167
4-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-formylpentanamide
CID 155358387
4-(1,3-dioxo-5H-isoindol-5-id-2-yl)-N-formylpentanamide;ethane;yttrium
CID 162747593
ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium
CID 166127159

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).