(1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H20ClFN4O — CID 172661418

About (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172661418) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172661418
• Molecular Formula: C21H20ClFN4O
• Molecular Weight: 398.87 g/mol
• Exact Mass: 398.13
• IUPAC Name: (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2nccn2Cc2cccc(Cl)c2F)ccc2n1C[C@@H]1CNC[C@H]2C1
• InChI: InChI=1S/C21H20ClFN4O/c22-17-3-1-2-14(19(17)23)12-26-7-6-25-20(26)16-4-5-18-15-8-13(9-24-10-15)11-27(18)21(16)28/h1-7,13,15,24H,8-12H2/t13-,15+/m0/s1
• InChIKey: CWLXVNIIQRNPKC-DZGCQCFKSA-N
• XLogP: 3.26
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.87
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172661418) is (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2nccn2Cc2cccc(Cl)c2F)ccc2n1C[C@@H]1CNC[C@H]2C1.

What is the InChIKey of (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is CWLXVNIIQRNPKC-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-17-3-1-2-14(19(17)23)12-26-7-6-25-20(26)16-4-5-18-15-8-13(9-24-10-15)11-27(18)21(16)28/h1-7,13,15,24H,8-12H2/t13-,15+/m0/s1.

What are the key properties of (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 398.87 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172661418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).