[(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

C30H30BrN5O5 — CID 23749286

About [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

[(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 23749286) has the molecular formula C30H30BrN5O5 and a molecular weight of 620.50 g/mol. Its IUPAC name is [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 23749286
• Molecular Formula: C30H30BrN5O5
• Molecular Weight: 620.50 g/mol
• Exact Mass: 619.14
• IUPAC Name: [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C30H30BrN5O5/c31-24-10-6-21(7-11-24)27-30(29(38)36-14-18-39-19-15-36,20-23-4-1-2-5-26(23)34-35-32)33-28(41-27)22-8-12-25(13-9-22)40-17-3-16-37/h1-2,4-13,27,37H,3,14-20H2/t27-,30-/m1/s1
• InChIKey: MSTHUMDWPUHRAY-POURPWNDSA-N
• XLogP: 5.51
• TPSA: 129.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (CID 23749286) is [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The InChIKey is MSTHUMDWPUHRAY-POURPWNDSA-N. The full InChI is InChI=1S/C30H30BrN5O5/c31-24-10-6-21(7-11-24)27-30(29(38)36-14-18-39-19-15-36,20-23-4-1-2-5-26(23)34-35-32)33-28(41-27)22-8-12-25(13-9-22)40-17-3-16-37/h1-2,4-13,27,37H,3,14-20H2/t27-,30-/m1/s1.

What are the key properties of [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

[(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 620.50 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23749286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).