3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide

C25H29ClN4O6 — CID 143336361

About 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide

3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide (PubChem CID 143336361) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide.

Molecular Properties

• Compound Name: 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
• PubChem CID: 143336361
• Molecular Formula: C25H29ClN4O6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
• SMILES: [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc3c(c2Cl)OC(C)N(C)C3=O)cc(O[C@@H](CC)CO)c1
• InChI: InChI=1S/C25H29ClN4O6/c1-5-16(13-31)35-17-10-15(24(32)29-21(27)8-9-28-3)11-18(12-17)36-20-7-6-19-23(22(20)26)34-14(2)30(4)25(19)33/h6-12,14,16,28,31H,5,13H2,1-4H3,(H2,27,29,32)/b9-8-/t14?,16-/m0/s1
• InChIKey: USQBZWLGWGFFKL-ZYQDWUQESA-N
• XLogP: 3.53
• TPSA: 133.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
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 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?

The IUPAC name of 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide (CID 143336361) is 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide.

What is the SMILES notation for 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?

The canonical SMILES for 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc3c(c2Cl)OC(C)N(C)C3=O)cc(O[C@@H](CC)CO)c1.

What is the InChIKey of 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?

The InChIKey is USQBZWLGWGFFKL-ZYQDWUQESA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-5-16(13-31)35-17-10-15(24(32)29-21(27)8-9-28-3)11-18(12-17)36-20-7-6-19-23(22(20)26)34-14(2)30(4)25(19)33/h6-12,14,16,28,31H,5,13H2,1-4H3,(H2,27,29,32)/b9-8-/t14?,16-/m0/s1.

What are the key properties of 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?

3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide has a molecular weight of 516.98 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide is sourced from PubChem (CID 143336361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).