tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C22H29BrN4O4 — CID 135355788

IUPACtert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(NC(=O)c2noc(C(C)(C)C)n2)C1
InChIInChI=1S/C22H29BrN4O4/c1-21(2,3)19-25-17(26-31-19)18(28)24-16-12-27(20(29)30-22(4,5)6)10-9-13-11-14(23)7-8-15(13)16/h7-8,11,16H,9-10,12H2,1-6H3,(H,24,28)
InChIKeyPBYQFLISWVWJLB-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 135355788) has the molecular formula C22H29BrN4O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID135355788
Molecular FormulaC22H29BrN4O4
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC Nametert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(NC(=O)c2noc(C(C)(C)C)n2)C1
InChIInChI=1S/C22H29BrN4O4/c1-21(2,3)19-25-17(26-31-19)18(28)24-16-12-27(20(29)30-22(4,5)6)10-9-13-11-14(23)7-8-15(13)16/h7-8,11,16H,9-10,12H2,1-6H3,(H,24,28)
InChIKeyPBYQFLISWVWJLB-UHFFFAOYSA-N
XLogP4.39
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 135355788) is tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C(NC(=O)c2noc(C(C)(C)C)n2)C1.
What is the InChIKey of tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is PBYQFLISWVWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O4/c1-21(2,3)19-25-17(26-31-19)18(28)24-16-12-27(20(29)30-22(4,5)6)10-9-13-11-14(23)7-8-15(13)16/h7-8,11,16H,9-10,12H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 135355788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).