1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide

C22H23N5O3 — CID 16671546

IUPAC1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide
SMILESCC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C22H23N5O3/c1-4-16(13-27-21(29)17-8-6-5-7-15(17)12-23-27)24-20(28)14-9-10-18-19(11-14)26(3)22(30)25(18)2/h5-12,16H,4,13H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyKRSCSDCMBFYQGM-MRXNPFEDSA-N
MW405.46 g/mol
LogP1.80
Rot. Bonds5

About 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide

1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide (PubChem CID 16671546) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide
PubChem CID16671546
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide
SMILESCC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C22H23N5O3/c1-4-16(13-27-21(29)17-8-6-5-7-15(17)12-23-27)24-20(28)14-9-10-18-19(11-14)26(3)22(30)25(18)2/h5-12,16H,4,13H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyKRSCSDCMBFYQGM-MRXNPFEDSA-N
XLogP1.80
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide (CID 16671546) is 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide is CC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is KRSCSDCMBFYQGM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-16(13-27-21(29)17-8-6-5-7-15(17)12-23-27)24-20(28)14-9-10-18-19(11-14)26(3)22(30)25(18)2/h5-12,16H,4,13H2,1-3H3,(H,24,28)/t16-/m1/s1.
What are the key properties of 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide?
1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxo-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 16671546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).