benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

C28H29FN4O6 — CID 54681916

About benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 54681916) has the molecular formula C28H29FN4O6 and a molecular weight of 536.56 g/mol. Its IUPAC name is benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
• PubChem CID: 54681916
• Molecular Formula: C28H29FN4O6
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
• SMILES: O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C28H29FN4O6/c29-21-9-7-19(8-10-21)17-30-24(35)22-23(34)25(36)33-13-4-16-39-28(26(33)31-22)11-14-32(15-12-28)27(37)38-18-20-5-2-1-3-6-20/h1-3,5-10,34H,4,11-18H2,(H,30,35)
• InChIKey: BRXRBQQNWMLJLG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The IUPAC name of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 54681916) is benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The canonical SMILES for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The InChIKey is BRXRBQQNWMLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O6/c29-21-9-7-19(8-10-21)17-30-24(35)22-23(34)25(36)33-13-4-16-39-28(26(33)31-22)11-14-32(15-12-28)27(37)38-18-20-5-2-1-3-6-20/h1-3,5-10,34H,4,11-18H2,(H,30,35).

What are the key properties of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 54681916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).