tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C29H32ClFN4O6 — CID 59368040

About tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 59368040) has the molecular formula C29H32ClFN4O6 and a molecular weight of 587.05 g/mol. Its IUPAC name is tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 59368040
• Molecular Formula: C29H32ClFN4O6
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.20
• IUPAC Name: tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(C#N)(Cc3ccc(F)cc3)CC2)Oc2cc(OCC(N)=O)c(Cl)cc21
• InChI: InChI=1S/C29H32ClFN4O6/c1-28(2,3)41-27(38)35-15-24(40-23-13-22(39-16-25(33)36)20(30)12-21(23)35)26(37)34-10-8-29(17-32,9-11-34)14-18-4-6-19(31)7-5-18/h4-7,12-13,24H,8-11,14-16H2,1-3H3,(H2,33,36)
• InChIKey: MBLXQBHHPCUJNW-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 135.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 59368040) is tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

What is the SMILES notation for tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(C#N)(Cc3ccc(F)cc3)CC2)Oc2cc(OCC(N)=O)c(Cl)cc21.

What is the InChIKey of tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is MBLXQBHHPCUJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O6/c1-28(2,3)41-27(38)35-15-24(40-23-13-22(39-16-25(33)36)20(30)12-21(23)35)26(37)34-10-8-29(17-32,9-11-34)14-18-4-6-19(31)7-5-18/h4-7,12-13,24H,8-11,14-16H2,1-3H3,(H2,33,36).

What are the key properties of tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 587.05 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 59368040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).