tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C22H32BrN5O3 — CID 174104484

IUPACtert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)/N=C/C(=NN)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)Cc2cc(Br)ccc21
InChIInChI=1S/C22H32BrN5O3/c1-21(2,3)25-12-18(27-24)19(29)26-17-9-10-28(20(30)31-22(4,5)6)13-14-11-15(23)7-8-16(14)17/h7-8,11-12,17H,9-10,13,24H2,1-6H3,(H,26,29)/b25-12+,27-18?/t17-/m1/s1
InChIKeyMMZMKJUXOIRETL-PKEZIOQOSA-N
MW494.43 g/mol
LogP3.93
Rot. Bonds3

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

tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 174104484) has the molecular formula C22H32BrN5O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID174104484
Molecular FormulaC22H32BrN5O3
Molecular Weight494.43 g/mol
Exact Mass493.17
IUPAC Nametert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)/N=C/C(=NN)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)Cc2cc(Br)ccc21
InChIInChI=1S/C22H32BrN5O3/c1-21(2,3)25-12-18(27-24)19(29)26-17-9-10-28(20(30)31-22(4,5)6)13-14-11-15(23)7-8-16(14)17/h7-8,11-12,17H,9-10,13,24H2,1-6H3,(H,26,29)/b25-12+,27-18?/t17-/m1/s1
InChIKeyMMZMKJUXOIRETL-PKEZIOQOSA-N
XLogP3.93
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
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
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 174104484) is tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)/N=C/C(=NN)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)Cc2cc(Br)ccc21.
What is the InChIKey of tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is MMZMKJUXOIRETL-PKEZIOQOSA-N. The full InChI is InChI=1S/C22H32BrN5O3/c1-21(2,3)25-12-18(27-24)19(29)26-17-9-10-28(20(30)31-22(4,5)6)13-14-11-15(23)7-8-16(14)17/h7-8,11-12,17H,9-10,13,24H2,1-6H3,(H,26,29)/b25-12+,27-18?/t17-/m1/s1.
What are the key properties of tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 174104484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).