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

C20H23FN2O3 — CID 145077816

About 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

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 (PubChem CID 145077816) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145077816
• Molecular Formula: C20H23FN2O3
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.17
• IUPAC Name: 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
• SMILES: C=C/C=C1\C(=C)C(=O)N(C[C@@H](C)NC(=O)CCC2=C(F)CCC=C2)C1=O
• InChI: InChI=1S/C20H23FN2O3/c1-4-7-16-14(3)19(25)23(20(16)26)12-13(2)22-18(24)11-10-15-8-5-6-9-17(15)21/h4-5,7-8,13H,1,3,6,9-12H2,2H3,(H,22,24)/b16-7+/t13-/m1/s1
• InChIKey: SOKAWDNJWLCBGN-DFWYYUMKSA-N
• XLogP: 2.88
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C/C=C1\C(=C)C(=O)N(C[C@@H](C)NC(=O)CCC2=C(F)CCC=C2)C1=O.

What is the InChIKey of 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?

The InChIKey is SOKAWDNJWLCBGN-DFWYYUMKSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-4-7-16-14(3)19(25)23(20(16)26)12-13(2)22-18(24)11-10-15-8-5-6-9-17(15)21/h4-5,7-8,13H,1,3,6,9-12H2,2H3,(H,22,24)/b16-7+/t13-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 358.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145077816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).