[7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

C25H30F3N5O3 — CID 166476412

About [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

[7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476412) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

• Compound Name: [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
• PubChem CID: 166476412
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
• SMILES: COC1(C(=O)N2Cc3c(n4c(n/c3=N\C(C)c3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1
• InChI: InChI=1S/C25H30F3N5O3/c1-15(16-5-4-6-18(20(16)26)24(2,27)28)30-21-17-13-32(14-19(17)33-10-9-29-23(33)31-21)22(34)25(35-3)7-11-36-12-8-25/h4-6,15H,7-14H2,1-3H3,(H,29,30,31)
• InChIKey: FTFQPYALUIMQEZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?

The IUPAC name of [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476412) is [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.

What is the SMILES notation for [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?

The canonical SMILES for [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\C(C)c3cccc(C(C)(F)F)c3F)NCC4)C2)CCOCC1.

What is the InChIKey of [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?

The InChIKey is FTFQPYALUIMQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-15(16-5-4-6-18(20(16)26)24(2,27)28)30-21-17-13-32(14-19(17)33-10-9-29-23(33)31-21)22(34)25(35-3)7-11-36-12-8-25/h4-6,15H,7-14H2,1-3H3,(H,29,30,31).

What are the key properties of [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?

[7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 505.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 166476412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).