2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide

C26H28ClFN4O4 — CID 46244118

About 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide

2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide (PubChem CID 46244118) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide
• PubChem CID: 46244118
• Molecular Formula: C26H28ClFN4O4
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)COc1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
• InChI: InChI=1S/C26H28ClFN4O4/c1-31(2)24(33)15-35-21-12-22-20(11-19(21)27)30-14-23(36-22)25(34)32-9-7-26(16-29,8-10-32)13-17-3-5-18(28)6-4-17/h3-6,11-12,23,30H,7-10,13-15H2,1-2H3
• InChIKey: XAQMUYIFUDGOKD-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide?

The IUPAC name of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide (CID 46244118) is 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.

What is the InChIKey of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide?

The InChIKey is XAQMUYIFUDGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-31(2)24(33)15-35-21-12-22-20(11-19(21)27)30-14-23(36-22)25(34)32-9-7-26(16-29,8-10-32)13-17-3-5-18(28)6-4-17/h3-6,11-12,23,30H,7-10,13-15H2,1-2H3.

What are the key properties of 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide?

2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 514.99 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 46244118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).