(1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H18ClF3N2O3 — CID 98185015

About (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98185015) has the molecular formula C23H18ClF3N2O3 and a molecular weight of 462.86 g/mol. Its IUPAC name is (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 98185015
• Molecular Formula: C23H18ClF3N2O3
• Molecular Weight: 462.86 g/mol
• Exact Mass: 462.10
• IUPAC Name: (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C23H18ClF3N2O3/c24-17-5-4-15(23(25,26)27)9-16(17)19-6-7-20(32-19)22(31)28-10-13-8-14(12-28)18-2-1-3-21(30)29(18)11-13/h1-7,9,13-14H,8,10-12H2/t13-,14-/m1/s1
• InChIKey: BKHVCYWSAVRDQA-ZIAGYGMSSA-N
• XLogP: 5.04
• TPSA: 55.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.86
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98185015) is (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is BKHVCYWSAVRDQA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3/c24-17-5-4-15(23(25,26)27)9-16(17)19-6-7-20(32-19)22(31)28-10-13-8-14(12-28)18-2-1-3-21(30)29(18)11-13/h1-7,9,13-14H,8,10-12H2/t13-,14-/m1/s1.

What are the key properties of (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 462.86 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98185015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).