[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

C24H29F3N6O3 — CID 166476522

About [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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-amino-5-(trifluoromethyl)phenyl]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 166476522) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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-amino-5-(trifluoromethyl)phenyl]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: 166476522
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CCOCC1
• InChI: InChI=1S/C24H29F3N6O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-20-18-12-32(13-19(18)33-6-5-29-22(33)31-20)21(34)23(35-2)3-7-36-8-4-23/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,31)
• InChIKey: CWCDMSZHDKCWLP-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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-amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476522) is [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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-amino-5-(trifluoromethyl)phenyl]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-amino-5-(trifluoromethyl)phenyl]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)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CCOCC1.

What is the InChIKey of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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 CWCDMSZHDKCWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-20-18-12-32(13-19(18)33-6-5-29-22(33)31-20)21(34)23(35-2)3-7-36-8-4-23/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,31).

What are the key properties of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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-amino-5-(trifluoromethyl)phenyl]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 506.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]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 166476522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).