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

C29H34ClFN4O6 — CID 91008329

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

tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 91008329) has the molecular formula C29H34ClFN4O6 and a molecular weight of 589.06 g/mol. Its IUPAC name is tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-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-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 91008329
• Molecular Formula: C29H34ClFN4O6
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.22
• IUPAC Name: tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: [H]/N=C/C1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(C(=O)OC(C)(C)C)c3cc(Cl)c(OCC(N)=O)cc3O2)CC1
• InChI: InChI=1S/C29H34ClFN4O6/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/h4-7,12-13,17,24,32H,8-11,14-16H2,1-3H3,(H2,33,36)/b32-17+
• InChIKey: OGMKZEVPXROPIK-VTNSRFBWSA-N
• XLogP: 4.35
• TPSA: 135.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-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-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 91008329) is tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-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-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-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-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is [H]/N=C/C1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(C(=O)OC(C)(C)C)c3cc(Cl)c(OCC(N)=O)cc3O2)CC1.

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

The InChIKey is OGMKZEVPXROPIK-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H34ClFN4O6/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/h4-7,12-13,17,24,32H,8-11,14-16H2,1-3H3,(H2,33,36)/b32-17+.

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

tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 589.06 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 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-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 91008329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).