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;methane

C29H32N8O3 — CID 158072200

IUPAC4-(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;methane
SMILESC.O=C(Nc1cccc2c1OCC1(CC1)n1cnnc1-2)c1cc(-n2cnc(C3CC3)c2)c(N2CCOCC2)cn1
InChIInChI=1S/C28H28N8O3.CH4/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);1H4
InChIKeyFLYLTPHVKMVBCB-UHFFFAOYSA-N
MW540.63 g/mol
LogP4.01
Rot. Bonds5

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;methane

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;methane (PubChem CID 158072200) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 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;methane.

Molecular Properties

Compound Name4-(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;methane
PubChem CID158072200
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name4-(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;methane
SMILESC.O=C(Nc1cccc2c1OCC1(CC1)n1cnnc1-2)c1cc(-n2cnc(C3CC3)c2)c(N2CCOCC2)cn1
InChIInChI=1S/C28H28N8O3.CH4/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);1H4
InChIKeyFLYLTPHVKMVBCB-UHFFFAOYSA-N
XLogP4.01
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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;methane with MolForge

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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;methane?
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;methane (CID 158072200) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is FLYLTPHVKMVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3.CH4/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);1H4.
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;methane?
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;methane has a molecular weight of 540.63 g/mol, XLogP of 4.01, 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;methane is sourced from PubChem (CID 158072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).