6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

C55H52BrF2N7O6 — CID 165020569

About 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 165020569) has the molecular formula C55H52BrF2N7O6 and a molecular weight of 1024.96 g/mol. Its IUPAC name is 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
• PubChem CID: 165020569
• Molecular Formula: C55H52BrF2N7O6
• Molecular Weight: 1024.96 g/mol
• Exact Mass: 1023.31
• IUPAC Name: 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
• SMILES: CN.Fc1ccc(-c2noc3cc(Br)ccc23)cc1.O=C(N[C@H]1CC(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)[C@@H]1c1ccccc1)C1CC1.O=C1C[C@H](NC(=O)C2CC2)[C@@H](c2ccccc2)N1.[H][H]
• InChI: InChI=1S/C27H22FN3O3.C14H16N2O2.C13H7BrFNO.CH5N.H2/c28-19-10-8-16(9-11-19)25-21-13-12-20(14-23(21)34-30-25)31-24(32)15-22(29-27(33)18-6-7-18)26(31)17-4-2-1-3-5-17;17-12-8-11(15-14(18)10-6-7-10)13(16-12)9-4-2-1-3-5-9;14-9-3-6-11-12(7-9)17-16-13(11)8-1-4-10(15)5-2-8;1-2;/h1-5,8-14,18,22,26H,6-7,15H2,(H,29,33);1-5,10-11,13H,6-8H2,(H,15,18)(H,16,17);1-7H;2H2,1H3;1H/t22-,26+;11-,13+;;;/m00.../s1
• InChIKey: LCCYVTMTEHYXAT-KVHMNDFLSA-N
• XLogP: 10.37
• TPSA: 185.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.96
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

The IUPAC name of 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (CID 165020569) is 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is CN.Fc1ccc(-c2noc3cc(Br)ccc23)cc1.O=C(N[C@H]1CC(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)[C@@H]1c1ccccc1)C1CC1.O=C1C[C@H](NC(=O)C2CC2)[C@@H](c2ccccc2)N1.[H][H].

What is the InChIKey of 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

The InChIKey is LCCYVTMTEHYXAT-KVHMNDFLSA-N. The full InChI is InChI=1S/C27H22FN3O3.C14H16N2O2.C13H7BrFNO.CH5N.H2/c28-19-10-8-16(9-11-19)25-21-13-12-20(14-23(21)34-30-25)31-24(32)15-22(29-27(33)18-6-7-18)26(31)17-4-2-1-3-5-17;17-12-8-11(15-14(18)10-6-7-10)13(16-12)9-4-2-1-3-5-9;14-9-3-6-11-12(7-9)17-16-13(11)8-1-4-10(15)5-2-8;1-2;/h1-5,8-14,18,22,26H,6-7,15H2,(H,29,33);1-5,10-11,13H,6-8H2,(H,15,18)(H,16,17);1-7H;2H2,1H3;1H/t22-,26+;11-,13+;;;/m00.../s1.

What are the key properties of 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 1024.96 g/mol, XLogP of 10.37, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(4-fluorophenyl)-1,2-benzoxazole;N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;methanamine;molecular hydrogen;N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 165020569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).