N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

C69H67F3N10O16 — CID 158844521

About N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (PubChem CID 158844521) has the molecular formula C69H67F3N10O16 and a molecular weight of 1349.34 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

Molecular Properties

• Compound Name: N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
• PubChem CID: 158844521
• Molecular Formula: C69H67F3N10O16
• Molecular Weight: 1349.34 g/mol
• Exact Mass: 1348.47
• IUPAC Name: N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
• SMILES: CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C5=NO[C@H](CO)C5)nc4)cc3C[C@@H]12.CCC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C5=NO[C@H](CO)C5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C5=NO[C@H](CO)C5)nc4)cc3C[C@@H]12
• InChI: InChI=1S/C24H24FN3O5.C23H22FN3O6.C22H21FN4O5/c1-2-15(30)4-6-23-22-8-14-7-17(18(25)10-21(14)28(22)24(31)32-23)13-3-5-19(26-11-13)20-9-16(12-29)33-27-20;1-31-22(29)5-4-21-20-7-13-6-15(16(24)9-19(13)27(20)23(30)32-21)12-2-3-17(25-10-12)18-8-14(11-28)33-26-18;1-11(29)24-9-21-20-5-13-4-15(16(23)7-19(13)27(20)22(30)31-21)12-2-3-17(25-8-12)18-6-14(10-28)32-26-18/h3,5,7,10-11,16,22-23,29H,2,4,6,8-9,12H2,1H3;2-3,6,9-10,14,20-21,28H,4-5,7-8,11H2,1H3;2-4,7-8,14,20-21,28H,5-6,9-10H2,1H3,(H,24,29)/t16-,22-,23-;2*14-,20-,21-/m000/s1
• InChIKey: IYQRIXYKESVUIT-FBUOBPBESA-N
• XLogP: 7.72
• TPSA: 325.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.34
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?

The IUPAC name of N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (CID 158844521) is N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

What is the SMILES notation for N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?

The canonical SMILES for N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C5=NO[C@H](CO)C5)nc4)cc3C[C@@H]12.CCC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C5=NO[C@H](CO)C5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C5=NO[C@H](CO)C5)nc4)cc3C[C@@H]12.

What is the InChIKey of N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?

The InChIKey is IYQRIXYKESVUIT-FBUOBPBESA-N. The full InChI is InChI=1S/C24H24FN3O5.C23H22FN3O6.C22H21FN4O5/c1-2-15(30)4-6-23-22-8-14-7-17(18(25)10-21(14)28(22)24(31)32-23)13-3-5-19(26-11-13)20-9-16(12-29)33-27-20;1-31-22(29)5-4-21-20-7-13-6-15(16(24)9-19(13)27(20)23(30)32-21)12-2-3-17(25-10-12)18-8-14(11-28)33-26-18;1-11(29)24-9-21-20-5-13-4-15(16(23)7-19(13)27(20)22(30)31-21)12-2-3-17(25-8-12)18-6-14(10-28)32-26-18/h3,5,7,10-11,16,22-23,29H,2,4,6,8-9,12H2,1H3;2-3,6,9-10,14,20-21,28H,4-5,7-8,11H2,1H3;2-4,7-8,14,20-21,28H,5-6,9-10H2,1H3,(H,24,29)/t16-,22-,23-;2*14-,20-,21-/m000/s1.

What are the key properties of N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?

N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate has a molecular weight of 1349.34 g/mol, XLogP of 7.72, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is sourced from PubChem (CID 158844521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).