(1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

C22H23F3N6O4 — CID 166476224

About (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

(1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (PubChem CID 166476224) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.

Molecular Properties

• Compound Name: (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
• PubChem CID: 166476224
• Molecular Formula: C22H23F3N6O4
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.17
• IUPAC Name: (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
• SMILES: COC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)NCC4)C2)CC1
• InChI: InChI=1S/C22H23F3N6O4/c1-12(13-7-14(22(23,24)25)9-15(8-13)31(33)34)27-18-16-10-29(19(32)21(35-2)3-4-21)11-17(16)30-6-5-26-20(30)28-18/h7-9,12H,3-6,10-11H2,1-2H3,(H,26,27,28)/t12-/m1/s1
• InChIKey: FJHKSXPLRWYAJV-GFCCVEGCSA-N
• XLogP: 2.92
• TPSA: 114.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?

The IUPAC name of (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (CID 166476224) is (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.

What is the SMILES notation for (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?

The canonical SMILES for (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)NCC4)C2)CC1.

What is the InChIKey of (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?

The InChIKey is FJHKSXPLRWYAJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-12(13-7-14(22(23,24)25)9-15(8-13)31(33)34)27-18-16-10-29(19(32)21(35-2)3-4-21)11-17(16)30-6-5-26-20(30)28-18/h7-9,12H,3-6,10-11H2,1-2H3,(H,26,27,28)/t12-/m1/s1.

What are the key properties of (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?

(1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone has a molecular weight of 492.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is sourced from PubChem (CID 166476224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).