(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride

C32H50ClFN4O6 — CID 118709238

About (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride

(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride (PubChem CID 118709238) has the molecular formula C32H50ClFN4O6 and a molecular weight of 641.23 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride
• PubChem CID: 118709238
• Molecular Formula: C32H50ClFN4O6
• Molecular Weight: 641.23 g/mol
• Exact Mass: 640.34
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride
• SMILES: CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1.Cl
• InChI: InChI=1S/C32H49FN4O6.ClH/c1-7-42-19-23(13-20(2)3)35-29(38)21-14-22(18-34-17-21)30(39)37(24-9-10-24)26-16-27-28(15-25(26)33)43-32(4,5)31(40)36(27)11-8-12-41-6;/h15-16,20-24,34H,7-14,17-19H2,1-6H3,(H,35,38);1H/t21-,22+,23+;/m0./s1
• InChIKey: CYRSCKNACAJLQZ-SLQRLHQASA-N
• XLogP: 4.08
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.23
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride (CID 118709238) is (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride.

What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride?

The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride is CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1.Cl.

What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride?

The InChIKey is CYRSCKNACAJLQZ-SLQRLHQASA-N. The full InChI is InChI=1S/C32H49FN4O6.ClH/c1-7-42-19-23(13-20(2)3)35-29(38)21-14-22(18-34-17-21)30(39)37(24-9-10-24)26-16-27-28(15-25(26)33)43-32(4,5)31(40)36(27)11-8-12-41-6;/h15-16,20-24,34H,7-14,17-19H2,1-6H3,(H,35,38);1H/t21-,22+,23+;/m0./s1.

What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride?

(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride has a molecular weight of 641.23 g/mol, XLogP of 4.08, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride is sourced from PubChem (CID 118709238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).