3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide

C28H23ClN4O6 — CID 155045124

About 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide

3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide (PubChem CID 155045124) has the molecular formula C28H23ClN4O6 and a molecular weight of 546.97 g/mol. Its IUPAC name is 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide
• PubChem CID: 155045124
• Molecular Formula: C28H23ClN4O6
• Molecular Weight: 546.97 g/mol
• Exact Mass: 546.13
• IUPAC Name: 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide
• SMILES: NC(=O)c1ccc2oc(=O)n([C@@H](Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)c2c1
• InChI: InChI=1S/C28H23ClN4O6/c29-18-7-8-20-19(14-18)28(39-26(36)31-20)10-11-32(15-28)25(35)22(12-16-4-2-1-3-5-16)33-21-13-17(24(30)34)6-9-23(21)38-27(33)37/h1-9,13-14,22H,10-12,15H2,(H2,30,34)(H,31,36)/t22-,28?/m0/s1
• InChIKey: DCRDSILEHITCAJ-XYXHBKGXSA-N
• XLogP: 3.82
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.97
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide?

The IUPAC name of 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide (CID 155045124) is 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide is NC(=O)c1ccc2oc(=O)n([C@@H](Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)c2c1.

What is the InChIKey of 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide?

The InChIKey is DCRDSILEHITCAJ-XYXHBKGXSA-N. The full InChI is InChI=1S/C28H23ClN4O6/c29-18-7-8-20-19(14-18)28(39-26(36)31-20)10-11-32(15-28)25(35)22(12-16-4-2-1-3-5-16)33-21-13-17(24(30)34)6-9-23(21)38-27(33)37/h1-9,13-14,22H,10-12,15H2,(H2,30,34)(H,31,36)/t22-,28?/m0/s1.

What are the key properties of 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide?

3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide has a molecular weight of 546.97 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 155045124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).