N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide

C22H26N2O5 — CID 170513092

IUPACN-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
SMILESCCN1C(=O)COc2cc(NC(=O)c3c(C)cc(CCC(C)C)oc3=O)ccc21
InChIInChI=1S/C22H26N2O5/c1-5-24-17-9-7-15(11-18(17)28-12-19(24)25)23-21(26)20-14(4)10-16(29-22(20)27)8-6-13(2)3/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,23,26)
InChIKeyGXKMTKSDXUGNMS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.53
Rot. Bonds6

About N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide

N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide (PubChem CID 170513092) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
PubChem CID170513092
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
SMILESCCN1C(=O)COc2cc(NC(=O)c3c(C)cc(CCC(C)C)oc3=O)ccc21
InChIInChI=1S/C22H26N2O5/c1-5-24-17-9-7-15(11-18(17)28-12-19(24)25)23-21(26)20-14(4)10-16(29-22(20)27)8-6-13(2)3/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,23,26)
InChIKeyGXKMTKSDXUGNMS-UHFFFAOYSA-N
XLogP3.53
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170512674
4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194559
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170512389
1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
CID 126446008
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
N-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxamide
CID 52904693
N-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35673203
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
N-[[(5S)-3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57030886
4-ethyl-7-[(2-fluorophenyl)methylamino]-1,4-benzoxazin-3-one
CID 82212203
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35673207
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methyl-4-nitrobenzamide
CID 40887158

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide?
The IUPAC name of N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide (CID 170513092) is N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide.
What is the SMILES notation for N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide?
The canonical SMILES for N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide is CCN1C(=O)COc2cc(NC(=O)c3c(C)cc(CCC(C)C)oc3=O)ccc21.
What is the InChIKey of N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide?
The InChIKey is GXKMTKSDXUGNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-24-17-9-7-15(11-18(17)28-12-19(24)25)23-21(26)20-14(4)10-16(29-22(20)27)8-6-13(2)3/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,23,26).
What are the key properties of N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide?
N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide is sourced from PubChem (CID 170513092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).