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

C23H27N4O6+ — CID 143336341

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

[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium (PubChem CID 143336341) has the molecular formula C23H27N4O6+ and a molecular weight of 455.49 g/mol. Its IUPAC name is [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
• PubChem CID: 143336341
• Molecular Formula: C23H27N4O6+
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.19
• IUPAC Name: [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
• SMILES: COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)NC(=[NH2+])/C=C\N)c1
• InChI: InChI=1S/C23H26N4O6/c1-14(12-30-3)32-17-8-15(22(28)26-21(25)6-7-24)9-18(10-17)33-16-4-5-19-20(11-16)31-13-27(2)23(19)29/h4-11,14H,12-13,24H2,1-3H3,(H2,25,26,28)/p+1/b7-6-/t14-/m0/s1
• InChIKey: XJRMSFCWDNKQGG-AFNCTOJWSA-O
• XLogP: 0.67
• TPSA: 137.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium?

The IUPAC name of [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium (CID 143336341) is [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium.

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

The canonical SMILES for [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium is COC[C@H](C)Oc1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(C(=O)NC(=[NH2+])/C=C\N)c1.

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

The InChIKey is XJRMSFCWDNKQGG-AFNCTOJWSA-O. The full InChI is InChI=1S/C23H26N4O6/c1-14(12-30-3)32-17-8-15(22(28)26-21(25)6-7-24)9-18(10-17)33-16-4-5-19-20(11-16)31-13-27(2)23(19)29/h4-11,14H,12-13,24H2,1-3H3,(H2,25,26,28)/p+1/b7-6-/t14-/m0/s1.

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

[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium has a molecular weight of 455.49 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium is sourced from PubChem (CID 143336341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).