[(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium

C28H33N4O8+ — CID 143336321

About [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium

[(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium (PubChem CID 143336321) has the molecular formula C28H33N4O8+ and a molecular weight of 553.59 g/mol. Its IUPAC name is [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium
• PubChem CID: 143336321
• Molecular Formula: C28H33N4O8+
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium
• SMILES: CN1COc2cc(Oc3cc(OC4CCOC4)cc(C(=O)NC(=[NH2+])/C=C\NC(=O)OC(C)(C)C)c3)ccc2C1=O
• InChI: InChI=1S/C28H32N4O8/c1-28(2,3)40-27(35)30-9-7-24(29)31-25(33)17-11-20(13-21(12-17)39-19-8-10-36-15-19)38-18-5-6-22-23(14-18)37-16-32(4)26(22)34/h5-7,9,11-14,19H,8,10,15-16H2,1-4H3,(H,30,35)(H2,29,31,33)/p+1/b9-7-
• InChIKey: MKNVQJMWTJJEGZ-CLFYSBASSA-O
• XLogP: 1.99
• TPSA: 150.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium?

The IUPAC name of [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium (CID 143336321) is [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium.

What is the SMILES notation for [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium?

The canonical SMILES for [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium is CN1COc2cc(Oc3cc(OC4CCOC4)cc(C(=O)NC(=[NH2+])/C=C\NC(=O)OC(C)(C)C)c3)ccc2C1=O.

What is the InChIKey of [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium?

The InChIKey is MKNVQJMWTJJEGZ-CLFYSBASSA-O. The full InChI is InChI=1S/C28H32N4O8/c1-28(2,3)40-27(35)30-9-7-24(29)31-25(33)17-11-20(13-21(12-17)39-19-8-10-36-15-19)38-18-5-6-22-23(14-18)37-16-32(4)26(22)34/h5-7,9,11-14,19H,8,10,15-16H2,1-4H3,(H,30,35)(H2,29,31,33)/p+1/b9-7-.

What are the key properties of [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium?

[(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium has a molecular weight of 553.59 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-(oxolan-3-yloxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enylidene]azanium is sourced from PubChem (CID 143336321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).