N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide

C27H23N3O4 — CID 45213186

IUPACN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1nn(C)c(=O)c3ccccc13)O2
InChIInChI=1S/C27H23N3O4/c1-16(31)20-7-3-4-8-21(20)17-11-12-24-18(13-17)14-19(34-24)15-28-26(32)25-22-9-5-6-10-23(22)27(33)30(2)29-25/h3-13,19H,14-15H2,1-2H3,(H,28,32)
InChIKeyBFUIHSIOJFPTPH-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.54
Rot. Bonds5

About N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 45213186) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID45213186
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1nn(C)c(=O)c3ccccc13)O2
InChIInChI=1S/C27H23N3O4/c1-16(31)20-7-3-4-8-21(20)17-11-12-24-18(13-17)14-19(34-24)15-28-26(32)25-22-9-5-6-10-23(22)27(33)30(2)29-25/h3-13,19H,14-15H2,1-2H3,(H,28,32)
InChIKeyBFUIHSIOJFPTPH-UHFFFAOYSA-N
XLogP3.54
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 26319322
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 42406034
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751
N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpropanamide
CID 26343807
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 45174089
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
CID 42345096
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohexene-1-carboxamide
CID 26278177
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
1-[2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]ethanone
CID 118759914
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 42357736
(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42169368
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 45200400

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 45213186) is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1nn(C)c(=O)c3ccccc13)O2.
What is the InChIKey of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is BFUIHSIOJFPTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-16(31)20-7-3-4-8-21(20)17-11-12-24-18(13-17)14-19(34-24)15-28-26(32)25-22-9-5-6-10-23(22)27(33)30(2)29-25/h3-13,19H,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 45213186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).