N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide

C28H31FN4O5 — CID 135205056

About N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide (PubChem CID 135205056) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide
• PubChem CID: 135205056
• Molecular Formula: C28H31FN4O5
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide
• SMILES: CNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O
• InChI: InChI=1S/C28H31FN4O5/c1-30-27(37)31-21-11-12-23-19(13-21)14-24(34)28(23)26(36)32(17-38-28)16-25(35)33(22-5-3-2-4-6-22)15-18-7-9-20(29)10-8-18/h7-13,22H,2-6,14-17H2,1H3,(H2,30,31,37)/t28-/m1/s1
• InChIKey: NXUVXYNDWIHXFK-MUUNZHRXSA-N
• XLogP: 3.08
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide?

The IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide (CID 135205056) is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide.

What is the SMILES notation for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide?

The canonical SMILES for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide is CNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O.

What is the InChIKey of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide?

The InChIKey is NXUVXYNDWIHXFK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-30-27(37)31-21-11-12-23-19(13-21)14-24(34)28(23)26(36)32(17-38-28)16-25(35)33(22-5-3-2-4-6-22)15-18-7-9-20(29)10-8-18/h7-13,22H,2-6,14-17H2,1H3,(H2,30,31,37)/t28-/m1/s1.

What are the key properties of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide?

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide has a molecular weight of 522.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide is sourced from PubChem (CID 135205056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).