N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide

C27H23BrN2O3 — CID 69157292

IUPACN-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2Cc3ccc(Br)cc3C(c3ccccc3)=C2C(C)=O)cc1
InChIInChI=1S/C27H23BrN2O3/c1-17(31)26-25(20-6-4-3-5-7-20)24-14-23(28)13-12-22(24)16-30(26)27(33)21-10-8-19(9-11-21)15-29-18(2)32/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKeyDEGSCUIRZCDYDS-UHFFFAOYSA-N
MW503.40 g/mol
LogP5.09
Rot. Bonds5

About N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide

N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide (PubChem CID 69157292) has the molecular formula C27H23BrN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
PubChem CID69157292
Molecular FormulaC27H23BrN2O3
Molecular Weight503.40 g/mol
Exact Mass502.09
IUPAC NameN-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2Cc3ccc(Br)cc3C(c3ccccc3)=C2C(C)=O)cc1
InChIInChI=1S/C27H23BrN2O3/c1-17(31)26-25(20-6-4-3-5-7-20)24-14-23(28)13-12-22(24)16-30(26)27(33)21-10-8-19(9-11-21)15-29-18(2)32/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKeyDEGSCUIRZCDYDS-UHFFFAOYSA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide (CID 69157292) is N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2Cc3ccc(Br)cc3C(c3ccccc3)=C2C(C)=O)cc1.
What is the InChIKey of N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide?
The InChIKey is DEGSCUIRZCDYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O3/c1-17(31)26-25(20-6-4-3-5-7-20)24-14-23(28)13-12-22(24)16-30(26)27(33)21-10-8-19(9-11-21)15-29-18(2)32/h3-14H,15-16H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide?
N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide has a molecular weight of 503.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 69157292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).