ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate

C31H29ClFN3O5 — CID 24758766

About ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate

ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate (PubChem CID 24758766) has the molecular formula C31H29ClFN3O5 and a molecular weight of 578.04 g/mol. Its IUPAC name is ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate
• PubChem CID: 24758766
• Molecular Formula: C31H29ClFN3O5
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.18
• IUPAC Name: ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate
• SMILES: CCOC(=O)CN1CCC2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)cc3)c3ccccc3C2)C1=O
• InChI: InChI=1S/C31H29ClFN3O5/c1-2-41-27(37)19-35-15-13-31(30(35)40)14-16-36(26-6-4-3-5-21(26)18-31)29(39)20-7-10-23(11-8-20)34-28(38)24-17-22(33)9-12-25(24)32/h3-12,17H,2,13-16,18-19H2,1H3,(H,34,38)
• InChIKey: LEKGGJSAMGHFJP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate?

The IUPAC name of ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate (CID 24758766) is ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate?

The canonical SMILES for ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate is CCOC(=O)CN1CCC2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)cc3)c3ccccc3C2)C1=O.

What is the InChIKey of ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate?

The InChIKey is LEKGGJSAMGHFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O5/c1-2-41-27(37)19-35-15-13-31(30(35)40)14-16-36(26-6-4-3-5-21(26)18-31)29(39)20-7-10-23(11-8-20)34-28(38)24-17-22(33)9-12-25(24)32/h3-12,17H,2,13-16,18-19H2,1H3,(H,34,38).

What are the key properties of ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate?

ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate has a molecular weight of 578.04 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate is sourced from PubChem (CID 24758766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).