6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C24H26N2O4 — CID 84568575

IUPAC6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1c3ccccc3CC1C)C(=O)C(C)O2
InChIInChI=1S/C24H26N2O4/c1-4-7-21(27)18-10-11-22-20(13-18)25(24(29)16(3)30-22)14-23(28)26-15(2)12-17-8-5-6-9-19(17)26/h5-6,8-11,13,15-16H,4,7,12,14H2,1-3H3
InChIKeyFDIWGZZSAZSXLK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.76
Rot. Bonds5

About 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 84568575) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID84568575
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N1c3ccccc3CC1C)C(=O)C(C)O2
InChIInChI=1S/C24H26N2O4/c1-4-7-21(27)18-10-11-22-20(13-18)25(24(29)16(3)30-22)14-23(28)26-15(2)12-17-8-5-6-9-19(17)26/h5-6,8-11,13,15-16H,4,7,12,14H2,1-3H3
InChIKeyFDIWGZZSAZSXLK-UHFFFAOYSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
6-butanoyl-2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 84568525
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-butyl-N-ethylacetamide
CID 84568543
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-bis(prop-2-enyl)acetamide
CID 84568556
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 84568575) is 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)N(CC(=O)N1c3ccccc3CC1C)C(=O)C(C)O2.
What is the InChIKey of 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is FDIWGZZSAZSXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-7-21(27)18-10-11-22-20(13-18)25(24(29)16(3)30-22)14-23(28)26-15(2)12-17-8-5-6-9-19(17)26/h5-6,8-11,13,15-16H,4,7,12,14H2,1-3H3.
What are the key properties of 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 406.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 84568575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).