3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide

C22H21N3O3 — CID 95791863

IUPAC3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C22H21N3O3/c1-3-16(13-25-22(27)18-10-5-4-8-15(18)12-23-25)24-21(26)20-14(2)17-9-6-7-11-19(17)28-20/h4-12,16H,3,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyAREXIDSTFLKNIX-INIZCTEOSA-N
MW375.43 g/mol
LogP3.66
Rot. Bonds5

About 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 95791863) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID95791863
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C22H21N3O3/c1-3-16(13-25-22(27)18-10-5-4-8-15(18)12-23-25)24-21(26)20-14(2)17-9-6-7-11-19(17)28-20/h4-12,16H,3,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyAREXIDSTFLKNIX-INIZCTEOSA-N
XLogP3.66
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(ethylamino)butyl]phthalazin-1-one
CID 62041212
1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide
CID 16671546
2-(4-oxo-3H-phthalazin-1-yl)-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]acetamide
CID 16671484
5-methyl-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 46959032
3-methyl-N-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
2-[2-(methylamino)pentyl]phthalazin-1-one
CID 62044061
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
N-(1-aminohexan-2-yl)-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119668670
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
2-[2-amino-2-(5-methylfuran-2-yl)ethyl]phthalazin-1-one
CID 16791906
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81064139

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide (CID 95791863) is 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide is CC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)c1oc2ccccc2c1C.
What is the InChIKey of 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is AREXIDSTFLKNIX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-16(13-25-22(27)18-10-5-4-8-15(18)12-23-25)24-21(26)20-14(2)17-9-6-7-11-19(17)28-20/h4-12,16H,3,13H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide?
3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-(1-oxophthalazin-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95791863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).