4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

C15H18N2O6 — CID 39194583

IUPAC4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)OCC(=O)N2CCCO
InChIInChI=1S/C15H18N2O6/c18-7-1-6-17-11-3-2-10(8-12(11)23-9-14(17)20)16-13(19)4-5-15(21)22/h2-3,8,18H,1,4-7,9H2,(H,16,19)(H,21,22)
InChIKeyXGBUSUOQSTVNSU-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.60
Rot. Bonds7

About 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 39194583) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
PubChem CID39194583
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)OCC(=O)N2CCCO
InChIInChI=1S/C15H18N2O6/c18-7-1-6-17-11-3-2-10(8-12(11)23-9-14(17)20)16-13(19)4-5-15(21)22/h2-3,8,18H,1,4-7,9H2,(H,16,19)(H,21,22)
InChIKeyXGBUSUOQSTVNSU-UHFFFAOYSA-N
XLogP0.60
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194559
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373
N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285532
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
4-(4-methylphenyl)-N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)butanamide
CID 110493204

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (CID 39194583) is 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2c(c1)OCC(=O)N2CCCO.
What is the InChIKey of 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is XGBUSUOQSTVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-7-1-6-17-11-3-2-10(8-12(11)23-9-14(17)20)16-13(19)4-5-15(21)22/h2-3,8,18H,1,4-7,9H2,(H,16,19)(H,21,22).
What are the key properties of 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 322.32 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).