(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26FN3O3 — CID 172660726

About (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172660726) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172660726
• Molecular Formula: C23H26FN3O3
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C/C=C/c2ccco2)C1)N1CC[C@@H](F)C1
• InChI: InChI=1S/C23H26FN3O3/c24-18-7-9-26(15-18)22(28)20-5-6-21-17-11-16(13-27(21)23(20)29)12-25(14-17)8-1-3-19-4-2-10-30-19/h1-6,10,16-18H,7-9,11-15H2/b3-1+/t16-,17+,18+/m0/s1
• InChIKey: ABBVQHCCJSYGLA-JLRGVUSVSA-N
• XLogP: 2.76
• TPSA: 58.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172660726) is (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C/C=C/c2ccco2)C1)N1CC[C@@H](F)C1.

What is the InChIKey of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ABBVQHCCJSYGLA-JLRGVUSVSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-18-7-9-26(15-18)22(28)20-5-6-21-17-11-16(13-27(21)23(20)29)12-25(14-17)8-1-3-19-4-2-10-30-19/h1-6,10,16-18H,7-9,11-15H2/b3-1+/t16-,17+,18+/m0/s1.

What are the key properties of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 411.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172660726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).