(4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C29H31ClF2N4O5Si — CID 171068584

About (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 171068584) has the molecular formula C29H31ClF2N4O5Si and a molecular weight of 617.13 g/mol. Its IUPAC name is (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

• Compound Name: (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 171068584
• Molecular Formula: C29H31ClF2N4O5Si
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.17
• IUPAC Name: (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: C[Si](C)(C)CCOCn1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnc1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H31ClF2N4O5Si/c1-42(2,3)14-13-40-17-36-22(15-33-26(36)25(37)18-5-7-19(31)8-6-18)27(38)35-12-4-11-29(16-35)23-21(34-28(39)41-29)10-9-20(30)24(23)32/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,34,39)/t29-/m0/s1
• InChIKey: PEJMHZSGSXEYGM-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The IUPAC name of (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 171068584) is (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

What is the SMILES notation for (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The canonical SMILES for (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is C[Si](C)(C)CCOCn1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnc1C(=O)c1ccc(F)cc1.

What is the InChIKey of (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The InChIKey is PEJMHZSGSXEYGM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31ClF2N4O5Si/c1-42(2,3)14-13-40-17-36-22(15-33-26(36)25(37)18-5-7-19(31)8-6-18)27(38)35-12-4-11-29(16-35)23-21(34-28(39)41-29)10-9-20(30)24(23)32/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,34,39)/t29-/m0/s1.

What are the key properties of (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

(4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 617.13 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 171068584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).