tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol

C45H57BrCl2N2O4Si — CID 159436207

IUPACtert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)c(O[Si](C)(C)C(C)(C)C)cc2[C@@H](c2ccc(Br)cc2)C1.CCc1ccc([C@H]2CNCCc3cc(Cl)c(O)cc32)cc1
InChIInChI=1S/C27H37BrClNO3Si.C18H20ClNO/c1-26(2,3)32-25(31)30-14-13-19-15-23(29)24(33-34(7,8)27(4,5)6)16-21(19)22(17-30)18-9-11-20(28)12-10-18;1-2-12-3-5-13(6-4-12)16-11-20-8-7-14-9-17(19)18(21)10-15(14)16/h9-12,15-16,22H,13-14,17H2,1-8H3;3-6,9-10,16,20-21H,2,7-8,11H2,1H3/t22-;16-/m11/s1
InChIKeyLRPLYJVYYVKIBS-QEUDNUNLSA-N
MW868.86 g/mol
LogP12.30
Rot. Bonds5

About tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol

tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol (PubChem CID 159436207) has the molecular formula C45H57BrCl2N2O4Si and a molecular weight of 868.86 g/mol. Its IUPAC name is tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol.

Molecular Properties

Compound Nametert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
PubChem CID159436207
Molecular FormulaC45H57BrCl2N2O4Si
Molecular Weight868.86 g/mol
Exact Mass866.26
IUPAC Nametert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)c(O[Si](C)(C)C(C)(C)C)cc2[C@@H](c2ccc(Br)cc2)C1.CCc1ccc([C@H]2CNCCc3cc(Cl)c(O)cc32)cc1
InChIInChI=1S/C27H37BrClNO3Si.C18H20ClNO/c1-26(2,3)32-25(31)30-14-13-19-15-23(29)24(33-34(7,8)27(4,5)6)16-21(19)22(17-30)18-9-11-20(28)12-10-18;1-2-12-3-5-13(6-4-12)16-11-20-8-7-14-9-17(19)18(21)10-15(14)16/h9-12,15-16,22H,13-14,17H2,1-8H3;3-6,9-10,16,20-21H,2,7-8,11H2,1H3/t22-;16-/m11/s1
InChIKeyLRPLYJVYYVKIBS-QEUDNUNLSA-N
XLogP12.30
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.86
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol with MolForge

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Related Compounds

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tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
The IUPAC name of tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol (CID 159436207) is tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol.
What is the SMILES notation for tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
The canonical SMILES for tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol is CC(C)(C)OC(=O)N1CCc2cc(Cl)c(O[Si](C)(C)C(C)(C)C)cc2[C@@H](c2ccc(Br)cc2)C1.CCc1ccc([C@H]2CNCCc3cc(Cl)c(O)cc32)cc1.
What is the InChIKey of tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
The InChIKey is LRPLYJVYYVKIBS-QEUDNUNLSA-N. The full InChI is InChI=1S/C27H37BrClNO3Si.C18H20ClNO/c1-26(2,3)32-25(31)30-14-13-19-15-23(29)24(33-34(7,8)27(4,5)6)16-21(19)22(17-30)18-9-11-20(28)12-10-18;1-2-12-3-5-13(6-4-12)16-11-20-8-7-14-9-17(19)18(21)10-15(14)16/h9-12,15-16,22H,13-14,17H2,1-8H3;3-6,9-10,16,20-21H,2,7-8,11H2,1H3/t22-;16-/m11/s1.
What are the key properties of tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol has a molecular weight of 868.86 g/mol, XLogP of 12.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol is sourced from PubChem (CID 159436207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).