N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

C30H27BrN4O4 — CID 59409872

About N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 59409872) has the molecular formula C30H27BrN4O4 and a molecular weight of 587.47 g/mol. Its IUPAC name is N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
• PubChem CID: 59409872
• Molecular Formula: C30H27BrN4O4
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.12
• IUPAC Name: N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
• SMILES: [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NCC4(C)CN(Cc5ccccc5Br)C(=O)O4)cc3)nc2c1
• InChI: InChI=1S/C30H27BrN4O4/c1-18(2)23-13-22(32-4)14-25-26(23)38-28(34-25)20-11-9-19(10-12-20)27(36)33-16-30(3)17-35(29(37)39-30)15-21-7-5-6-8-24(21)31/h5-14,18H,15-17H2,1-3H3,(H,33,36)
• InChIKey: ZQVYGEHNLXOEFB-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 89.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The IUPAC name of N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 59409872) is N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

What is the SMILES notation for N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The canonical SMILES for N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NCC4(C)CN(Cc5ccccc5Br)C(=O)O4)cc3)nc2c1.

What is the InChIKey of N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The InChIKey is ZQVYGEHNLXOEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O4/c1-18(2)23-13-22(32-4)14-25-26(23)38-28(34-25)20-11-9-19(10-12-20)27(36)33-16-30(3)17-35(29(37)39-30)15-21-7-5-6-8-24(21)31/h5-14,18H,15-17H2,1-3H3,(H,33,36).

What are the key properties of N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 587.47 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2-bromophenyl)methyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 59409872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).