5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C26H25BrN2O2 — CID 24967751

IUPAC5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccc(Br)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25BrN2O2/c1-26(2,3)28-24(30)23-21-14-13-19(27)15-22(21)25(31)29(23)16-18-11-7-8-12-20(18)17-9-5-4-6-10-17/h4-15,23H,16H2,1-3H3,(H,28,30)
InChIKeyXGVFHFMQFAMQBX-UHFFFAOYSA-N
MW477.40 g/mol
LogP5.73
Rot. Bonds4

About 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 24967751) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID24967751
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccc(Br)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25BrN2O2/c1-26(2,3)28-24(30)23-21-14-13-19(27)15-22(21)25(31)29(23)16-18-11-7-8-12-20(18)17-9-5-4-6-10-17/h4-15,23H,16H2,1-3H3,(H,28,30)
InChIKeyXGVFHFMQFAMQBX-UHFFFAOYSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 24967751) is 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is CC(C)(C)NC(=O)C1c2ccc(Br)cc2C(=O)N1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is XGVFHFMQFAMQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-26(2,3)28-24(30)23-21-14-13-19(27)15-22(21)25(31)29(23)16-18-11-7-8-12-20(18)17-9-5-4-6-10-17/h4-15,23H,16H2,1-3H3,(H,28,30).
What are the key properties of 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 477.40 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24967751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).