3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C26H27ClN4O6 — CID 143336284

About 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 143336284) has the molecular formula C26H27ClN4O6 and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 143336284
• Molecular Formula: C26H27ClN4O6
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: COCC1(Oc2cc(Oc3ccc4c(c3Cl)OC(C)N(C)C4=O)cc(C(=O)Nc3ccn(C)n3)c2)CC1
• InChI: InChI=1S/C26H27ClN4O6/c1-15-31(3)25(33)19-5-6-20(22(27)23(19)35-15)36-17-11-16(24(32)28-21-7-10-30(2)29-21)12-18(13-17)37-26(8-9-26)14-34-4/h5-7,10-13,15H,8-9,14H2,1-4H3,(H,28,29,32)
• InChIKey: GZWTXCVLIWRBAH-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 143336284) is 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COCC1(Oc2cc(Oc3ccc4c(c3Cl)OC(C)N(C)C4=O)cc(C(=O)Nc3ccn(C)n3)c2)CC1.

What is the InChIKey of 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is GZWTXCVLIWRBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6/c1-15-31(3)25(33)19-5-6-20(22(27)23(19)35-15)36-17-11-16(24(32)28-21-7-10-30(2)29-21)12-18(13-17)37-26(8-9-26)14-34-4/h5-7,10-13,15H,8-9,14H2,1-4H3,(H,28,29,32).

What are the key properties of 3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 526.98 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 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-[1-(methoxymethyl)cyclopropyl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 143336284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).