methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

C29H33ClFN3O6 — CID 67405653

About methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (PubChem CID 67405653) has the molecular formula C29H33ClFN3O6 and a molecular weight of 574.05 g/mol. Its IUPAC name is methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
• PubChem CID: 67405653
• Molecular Formula: C29H33ClFN3O6
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.20
• IUPAC Name: methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OC(OCC(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)N2CCCC2)CC1
• InChI: InChI=1S/C29H33ClFN3O6/c1-37-27(36)18-8-11-21(12-9-18)39-29(34-14-4-5-15-34)38-17-20(35)16-19-10-13-24-26(25(19)31)40-28(33-24)32-23-7-3-2-6-22(23)30/h2-3,6-7,10,13,18,21,29H,4-5,8-9,11-12,14-17H2,1H3,(H,32,33)
• InChIKey: BAZZUTGXKKHLIT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (CID 67405653) is methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC(OCC(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)N2CCCC2)CC1.

What is the InChIKey of methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

The InChIKey is BAZZUTGXKKHLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O6/c1-37-27(36)18-8-11-21(12-9-18)39-29(34-14-4-5-15-34)38-17-20(35)16-19-10-13-24-26(25(19)31)40-28(33-24)32-23-7-3-2-6-22(23)30/h2-3,6-7,10,13,18,21,29H,4-5,8-9,11-12,14-17H2,1H3,(H,32,33).

What are the key properties of methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?

methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate has a molecular weight of 574.05 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 67405653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).