3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

C16H18N4O5 — CID 74611213

IUPAC3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC1NC(=O)NC(=O)C1CCC(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18N4O5/c1-8-10(15(23)20-16(24)17-8)3-5-13(21)18-9-2-4-12-11(6-9)19-14(22)7-25-12/h2,4,6,8,10H,3,5,7H2,1H3,(H,18,21)(H,19,22)(H2,17,20,23,24)
InChIKeyDOBYAUATYNLERX-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.58
Rot. Bonds4

About 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 74611213) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
PubChem CID74611213
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC1NC(=O)NC(=O)C1CCC(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18N4O5/c1-8-10(15(23)20-16(24)17-8)3-5-13(21)18-9-2-4-12-11(6-9)19-14(22)7-25-12/h2,4,6,8,10H,3,5,7H2,1H3,(H,18,21)(H,19,22)(H2,17,20,23,24)
InChIKeyDOBYAUATYNLERX-UHFFFAOYSA-N
XLogP0.58
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
4-cyclohexyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 29357799
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 51153528
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 51153512
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
2-(4-hydroxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 78838052
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
CID 110778236
4-amino-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 81087224
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 74611213) is 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is CC1NC(=O)NC(=O)C1CCC(=O)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is DOBYAUATYNLERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-8-10(15(23)20-16(24)17-8)3-5-13(21)18-9-2-4-12-11(6-9)19-14(22)7-25-12/h2,4,6,8,10H,3,5,7H2,1H3,(H,18,21)(H,19,22)(H2,17,20,23,24).
What are the key properties of 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 346.34 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 74611213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).