[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C31H40Br2N2O4 — CID 145004382

IUPAC[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(CCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2C1)OC(=O)N1CCc2ccc(CBr)cc2CC1
InChIInChI=1S/C31H40Br2N2O4/c1-30(2,38-28(36)34-14-9-24-7-5-22(19-32)17-26(24)11-15-34)12-13-31(3,4)39-29(37)35-16-10-25-8-6-23(20-33)18-27(25)21-35/h5-8,17-18H,9-16,19-21H2,1-4H3
InChIKeyWYGOOOIWOMFVIC-UHFFFAOYSA-N
MW664.48 g/mol
LogP7.55
Rot. Bonds7

About [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 145004382) has the molecular formula C31H40Br2N2O4 and a molecular weight of 664.48 g/mol. Its IUPAC name is [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Name[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID145004382
Molecular FormulaC31H40Br2N2O4
Molecular Weight664.48 g/mol
Exact Mass662.14
IUPAC Name[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(CCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2C1)OC(=O)N1CCc2ccc(CBr)cc2CC1
InChIInChI=1S/C31H40Br2N2O4/c1-30(2,38-28(36)34-14-9-24-7-5-22(19-32)17-26(24)11-15-34)12-13-31(3,4)39-29(37)35-16-10-25-8-6-23(20-33)18-27(25)21-35/h5-8,17-18H,9-16,19-21H2,1-4H3
InChIKeyWYGOOOIWOMFVIC-UHFFFAOYSA-N
XLogP7.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.48
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 145004382) is [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(CCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2C1)OC(=O)N1CCc2ccc(CBr)cc2CC1.
What is the InChIKey of [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is WYGOOOIWOMFVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Br2N2O4/c1-30(2,38-28(36)34-14-9-24-7-5-22(19-32)17-26(24)11-15-34)12-13-31(3,4)39-29(37)35-16-10-25-8-6-23(20-33)18-27(25)21-35/h5-8,17-18H,9-16,19-21H2,1-4H3.
What are the key properties of [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 664.48 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 145004382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).