N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide

C28H39ClFN3O4 — CID 138627078

About N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide

N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide (PubChem CID 138627078) has the molecular formula C28H39ClFN3O4 and a molecular weight of 536.09 g/mol. Its IUPAC name is N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
• PubChem CID: 138627078
• Molecular Formula: C28H39ClFN3O4
• Molecular Weight: 536.09 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
• SMILES: CCC1NOC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C1C1CCCCCC1
• InChI: InChI=1S/C28H39ClFN3O4/c1-2-22-26(16-7-5-3-4-6-8-16)27(37-33-22)28(35)32-24-14-23(17-11-18(24)12-17)31-25(34)15-36-19-9-10-20(29)21(30)13-19/h9-10,13,16-18,22-24,26-27,33H,2-8,11-12,14-15H2,1H3,(H,31,34)(H,32,35)/t17?,18?,22?,23-,24?,26?,27?/m0/s1
• InChIKey: MIXVYUYRXGBYNI-HWHVRMHVSA-N
• XLogP: 4.53
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.09
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide?

The IUPAC name of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide (CID 138627078) is N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide?

The canonical SMILES for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide is CCC1NOC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C1C1CCCCCC1.

What is the InChIKey of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide?

The InChIKey is MIXVYUYRXGBYNI-HWHVRMHVSA-N. The full InChI is InChI=1S/C28H39ClFN3O4/c1-2-22-26(16-7-5-3-4-6-8-16)27(37-33-22)28(35)32-24-14-23(17-11-18(24)12-17)31-25(34)15-36-19-9-10-20(29)21(30)13-19/h9-10,13,16-18,22-24,26-27,33H,2-8,11-12,14-15H2,1H3,(H,31,34)(H,32,35)/t17?,18?,22?,23-,24?,26?,27?/m0/s1.

What are the key properties of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide?

N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide has a molecular weight of 536.09 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide is sourced from PubChem (CID 138627078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).