benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C23H22BrFN4O4 — CID 91589636

About benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 91589636) has the molecular formula C23H22BrFN4O4 and a molecular weight of 517.36 g/mol. Its IUPAC name is benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 91589636
• Molecular Formula: C23H22BrFN4O4
• Molecular Weight: 517.36 g/mol
• Exact Mass: 516.08
• IUPAC Name: benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(NC(Cc1c[nH]c2cccc(F)c12)C(=O)NCC1C=C(Br)NO1)OCc1ccccc1
• InChI: InChI=1S/C23H22BrFN4O4/c24-20-10-16(33-29-20)12-27-22(30)19(28-23(31)32-13-14-5-2-1-3-6-14)9-15-11-26-18-8-4-7-17(25)21(15)18/h1-8,10-11,16,19,26,29H,9,12-13H2,(H,27,30)(H,28,31)
• InChIKey: SYHLDDPKNAUBGA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 104.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 91589636) is benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2cccc(F)c12)C(=O)NCC1C=C(Br)NO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is SYHLDDPKNAUBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O4/c24-20-10-16(33-29-20)12-27-22(30)19(28-23(31)32-13-14-5-2-1-3-6-14)9-15-11-26-18-8-4-7-17(25)21(15)18/h1-8,10-11,16,19,26,29H,9,12-13H2,(H,27,30)(H,28,31).

What are the key properties of benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 517.36 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91589636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).