2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide

C26H23ClN4O3 — CID 50765677

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide
SMILESCc1ccc2nc(CCc3ccc(NC(=O)CN4C(=O)COc5ccc(Cl)cc54)cc3)[nH]c2c1
InChIInChI=1S/C26H23ClN4O3/c1-16-2-9-20-21(12-16)30-24(29-20)11-5-17-3-7-19(8-4-17)28-25(32)14-31-22-13-18(27)6-10-23(22)34-15-26(31)33/h2-4,6-10,12-13H,5,11,14-15H2,1H3,(H,28,32)(H,29,30)
InChIKeyWGCIBYPDJSFKCJ-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.67
Rot. Bonds6

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide (PubChem CID 50765677) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide
PubChem CID50765677
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide
SMILESCc1ccc2nc(CCc3ccc(NC(=O)CN4C(=O)COc5ccc(Cl)cc54)cc3)[nH]c2c1
InChIInChI=1S/C26H23ClN4O3/c1-16-2-9-20-21(12-16)30-24(29-20)11-5-17-3-7-19(8-4-17)28-25(32)14-31-22-13-18(27)6-10-23(22)34-15-26(31)33/h2-4,6-10,12-13H,5,11,14-15H2,1H3,(H,28,32)(H,29,30)
InChIKeyWGCIBYPDJSFKCJ-UHFFFAOYSA-N
XLogP4.67
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide (CID 50765677) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide is Cc1ccc2nc(CCc3ccc(NC(=O)CN4C(=O)COc5ccc(Cl)cc54)cc3)[nH]c2c1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide?
The InChIKey is WGCIBYPDJSFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-16-2-9-20-21(12-16)30-24(29-20)11-5-17-3-7-19(8-4-17)28-25(32)14-31-22-13-18(27)6-10-23(22)34-15-26(31)33/h2-4,6-10,12-13H,5,11,14-15H2,1H3,(H,28,32)(H,29,30).
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide has a molecular weight of 474.95 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 50765677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).