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

C22H29BrN4O4 — CID 175930105

IUPACtert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1
InChIInChI=1S/C22H29BrN4O4/c1-21(2,3)19-25-17(26-31-19)18(28)24-16-9-10-27(20(29)30-22(4,5)6)12-13-11-14(23)7-8-15(13)16/h7-8,11,16H,9-10,12H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeyFJHYRTJJZNNQQV-INIZCTEOSA-N
MW493.40 g/mol
LogP4.74
Rot. Bonds2

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

tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 175930105) has the molecular formula C22H29BrN4O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID175930105
Molecular FormulaC22H29BrN4O4
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC Nametert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1
InChIInChI=1S/C22H29BrN4O4/c1-21(2,3)19-25-17(26-31-19)18(28)24-16-9-10-27(20(29)30-22(4,5)6)12-13-11-14(23)7-8-15(13)16/h7-8,11,16H,9-10,12H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeyFJHYRTJJZNNQQV-INIZCTEOSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
tert-butyl 8-bromo-5-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 170132479
2-[(5S)-8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;tert-butyl (5S)-8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;hydrochloride
CID 161464326
tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 174104484
5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 149134540
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl 4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 168885310
5-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355835
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 159301307
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 175930105) is tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is FJHYRTJJZNNQQV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29BrN4O4/c1-21(2,3)19-25-17(26-31-19)18(28)24-16-9-10-27(20(29)30-22(4,5)6)12-13-11-14(23)7-8-15(13)16/h7-8,11,16H,9-10,12H2,1-6H3,(H,24,28)/t16-/m0/s1.
What are the key properties of tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 175930105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).