N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine

C54H56BBrN8O10 — CID 162159410

About N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine

N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine (PubChem CID 162159410) has the molecular formula C54H56BBrN8O10 and a molecular weight of 1067.80 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine.

Molecular Properties

• Compound Name: N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine
• PubChem CID: 162159410
• Molecular Formula: C54H56BBrN8O10
• Molecular Weight: 1067.80 g/mol
• Exact Mass: 1066.34
• IUPAC Name: N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine
• SMILES: CC(=O)NC[C@@H]1OC(=O)N2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3C[C@@H]12.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)C2COC[C@H]21.[C-]#[N+]C1(c2ccc(Br)cn2)C2COC[C@H]21
• InChI: InChI=1S/C24H22N4O4.C19H25BN2O5.C11H9BrN2O/c1-13(29)26-10-21-20-8-16-7-14(3-5-19(16)28(20)23(30)32-21)15-4-6-22(27-9-15)24(25-2)17-11-31-12-18(17)24;1-11(23)21-10-16-15-9-12-8-13(6-7-14(12)22(15)17(24)25-16)20-26-18(2,3)19(4,5)27-20;1-13-11(8-5-15-6-9(8)11)10-3-2-7(12)4-14-10/h3-7,9,17-18,20-21H,8,10-12H2,1H3,(H,26,29);6-8,15-16H,9-10H2,1-5H3,(H,21,23);2-4,8-9H,5-6H2/t17-,18?,20+,21+,24?;15-,16-;8-,9?,11?/m101/s1
• InChIKey: ZMGSRAAZUWDJAS-QKPOFXQNSA-N
• XLogP: 6.13
• TPSA: 188.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.80
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine?

The IUPAC name of N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine (CID 162159410) is N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine.

What is the SMILES notation for N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine?

The canonical SMILES for N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3C[C@@H]12.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)C2COC[C@H]21.[C-]#[N+]C1(c2ccc(Br)cn2)C2COC[C@H]21.

What is the InChIKey of N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine?

The InChIKey is ZMGSRAAZUWDJAS-QKPOFXQNSA-N. The full InChI is InChI=1S/C24H22N4O4.C19H25BN2O5.C11H9BrN2O/c1-13(29)26-10-21-20-8-16-7-14(3-5-19(16)28(20)23(30)32-21)15-4-6-22(27-9-15)24(25-2)17-11-31-12-18(17)24;1-11(23)21-10-16-15-9-12-8-13(6-7-14(12)22(15)17(24)25-16)20-26-18(2,3)19(4,5)27-20;1-13-11(8-5-15-6-9(8)11)10-3-2-7(12)4-14-10/h3-7,9,17-18,20-21H,8,10-12H2,1H3,(H,26,29);6-8,15-16H,9-10H2,1-5H3,(H,21,23);2-4,8-9H,5-6H2/t17-,18?,20+,21+,24?;15-,16-;8-,9?,11?/m101/s1.

What are the key properties of N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine?

N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine has a molecular weight of 1067.80 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine is sourced from PubChem (CID 162159410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).