tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C23H31BrN4O3 — CID 159301307

IUPACtert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(Br)cc2C1
InChIInChI=1S/C23H31BrN4O3/c1-22(2,3)28-14-19(25-26-28)20(29)12-15-9-10-27(21(30)31-23(4,5)6)13-16-11-17(24)7-8-18(15)16/h7-8,11,14-15H,9-10,12-13H2,1-6H3
InChIKeyILJWIWNWFDLKCU-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 159301307) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID159301307
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Nametert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(Br)cc2C1
InChIInChI=1S/C23H31BrN4O3/c1-22(2,3)28-14-19(25-26-28)20(29)12-15-9-10-27(21(30)31-23(4,5)6)13-16-11-17(24)7-8-18(15)16/h7-8,11,14-15H,9-10,12-13H2,1-6H3
InChIKeyILJWIWNWFDLKCU-UHFFFAOYSA-N
XLogP5.29
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 159346030
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 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
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tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 157403464
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
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 (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 174104484
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-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162246409
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159472605
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 159301307) is tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is ILJWIWNWFDLKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O3/c1-22(2,3)28-14-19(25-26-28)20(29)12-15-9-10-27(21(30)31-23(4,5)6)13-16-11-17(24)7-8-18(15)16/h7-8,11,14-15H,9-10,12-13H2,1-6H3.
What are the key properties of tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 491.43 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 159301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).