4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide

C28H28N8O3 — CID 139581294

About 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide (PubChem CID 139581294) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide
• PubChem CID: 139581294
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide
• SMILES: O=C(Nc1cccc2c1OCC1(CC1)n1cnnc1-2)c1cc(-n2cnc(C3CC3)c2)c(N2CCOCC2)cn1
• InChI: InChI=1S/C28H28N8O3/c37-27(32-20-3-1-2-19-25(20)39-15-28(6-7-28)36-17-31-33-26(19)36)21-12-23(35-14-22(30-16-35)18-4-5-18)24(13-29-21)34-8-10-38-11-9-34/h1-3,12-14,16-18H,4-11,15H2,(H,32,37)
• InChIKey: JOTIBWGYOGFVBO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide?

The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide (CID 139581294) is 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide.

What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide?

The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide is O=C(Nc1cccc2c1OCC1(CC1)n1cnnc1-2)c1cc(-n2cnc(C3CC3)c2)c(N2CCOCC2)cn1.

What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide?

The InChIKey is JOTIBWGYOGFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c37-27(32-20-3-1-2-19-25(20)39-15-28(6-7-28)36-17-31-33-26(19)36)21-12-23(35-14-22(30-16-35)18-4-5-18)24(13-29-21)34-8-10-38-11-9-34/h1-3,12-14,16-18H,4-11,15H2,(H,32,37).

What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide?

4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylpyridine-2-carboxamide is sourced from PubChem (CID 139581294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).