tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate

C24H27N7O3 — CID 118467058

IUPACtert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn3ncnc3c(Nc3ccc4c(c3)NC(=O)CCC4)n2)C1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(33)30-10-9-16(12-30)19-13-31-22(25-14-26-31)21(29-19)27-17-8-7-15-5-4-6-20(32)28-18(15)11-17/h7-9,11,13-14H,4-6,10,12H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyJROAXCDNFFXUKK-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 118467058) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID118467058
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn3ncnc3c(Nc3ccc4c(c3)NC(=O)CCC4)n2)C1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(33)30-10-9-16(12-30)19-13-31-22(25-14-26-31)21(29-19)27-17-8-7-15-5-4-6-20(32)28-18(15)11-17/h7-9,11,13-14H,4-6,10,12H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyJROAXCDNFFXUKK-UHFFFAOYSA-N
XLogP3.78
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate
CID 118456695
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
CID 118456699
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 162360985
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168797668
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[4-[(3-ethyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709831
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 58044192
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate (CID 118467058) is tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn3ncnc3c(Nc3ccc4c(c3)NC(=O)CCC4)n2)C1.
What is the InChIKey of tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is JROAXCDNFFXUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)34-23(33)30-10-9-16(12-30)19-13-31-22(25-14-26-31)21(29-19)27-17-8-7-15-5-4-6-20(32)28-18(15)11-17/h7-9,11,13-14H,4-6,10,12H2,1-3H3,(H,27,29)(H,28,32).
What are the key properties of tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 118467058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).