tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H43BrN2O5Si — CID 169016226

IUPACtert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@@H](CN1CCOc2cc(Br)ccc2C1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H43BrN2O5Si/c1-30(2,3)38-29(36)34-19-22-12-10-9-11-21(22)17-25(34)27(39-40(7,8)31(4,5)6)20-33-15-16-37-26-18-23(32)13-14-24(26)28(33)35/h9-14,18,25,27H,15-17,19-20H2,1-8H3/t25-,27+/m0/s1
InChIKeyDONMEXRZNOBWLZ-AHKZPQOWSA-N
MW631.68 g/mol
LogP7.04
Rot. Bonds5

About tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169016226) has the molecular formula C31H43BrN2O5Si and a molecular weight of 631.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169016226
Molecular FormulaC31H43BrN2O5Si
Molecular Weight631.68 g/mol
Exact Mass630.21
IUPAC Nametert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@@H](CN1CCOc2cc(Br)ccc2C1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H43BrN2O5Si/c1-30(2,3)38-29(36)34-19-22-12-10-9-11-21(22)17-25(34)27(39-40(7,8)31(4,5)6)20-33-15-16-37-26-18-23(32)13-14-24(26)28(33)35/h9-14,18,25,27H,15-17,19-20H2,1-8H3/t25-,27+/m0/s1
InChIKeyDONMEXRZNOBWLZ-AHKZPQOWSA-N
XLogP7.04
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174099511
tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155269492
tert-butyl (3S)-3-[(1R)-2-[1-ethyl-8-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166927243
(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 174055892
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
CID 156734254
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734265
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71254934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169016226) is tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@@H](CN1CCOc2cc(Br)ccc2C1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DONMEXRZNOBWLZ-AHKZPQOWSA-N. The full InChI is InChI=1S/C31H43BrN2O5Si/c1-30(2,3)38-29(36)34-19-22-12-10-9-11-21(22)17-25(34)27(39-40(7,8)31(4,5)6)20-33-15-16-37-26-18-23(32)13-14-24(26)28(33)35/h9-14,18,25,27H,15-17,19-20H2,1-8H3/t25-,27+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 631.68 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169016226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).