methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C24H25ClN10O3 — CID 123235192

About methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 123235192) has the molecular formula C24H25ClN10O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
• PubChem CID: 123235192
• Molecular Formula: C24H25ClN10O3
• Molecular Weight: 536.98 g/mol
• Exact Mass: 536.18
• IUPAC Name: methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CCC4C(C3)OCCN4C(=O)OC)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C24H25ClN10O3/c1-3-28-21-22-29-12-15(11-27)35(22)32-23(31-21)30-16-8-14(10-26)9-18(20(16)25)33-5-4-17-19(13-33)38-7-6-34(17)24(36)37-2/h8-9,12,17,19H,3-7,13H2,1-2H3,(H2,28,30,31,32)
• InChIKey: VCIMHGCJUAAKCC-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 156.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.98
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?

The IUPAC name of methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 123235192) is methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is CCNc1nc(Nc2cc(C#N)cc(N3CCC4C(C3)OCCN4C(=O)OC)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?

The InChIKey is VCIMHGCJUAAKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN10O3/c1-3-28-21-22-29-12-15(11-27)35(22)32-23(31-21)30-16-8-14(10-26)9-18(20(16)25)33-5-4-17-19(13-33)38-7-6-34(17)24(36)37-2/h8-9,12,17,19H,3-7,13H2,1-2H3,(H2,28,30,31,32).

What are the key properties of methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?

methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 536.98 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 123235192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).