2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole

C62H56F2N6O2 — CID 158579057

About 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole

2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole (PubChem CID 158579057) has the molecular formula C62H56F2N6O2 and a molecular weight of 955.17 g/mol. Its IUPAC name is 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
• PubChem CID: 158579057
• Molecular Formula: C62H56F2N6O2
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.44
• IUPAC Name: 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H]1C2=CCC[C@@H]1c1ncc(-c2ccccc2)o1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H]1C2=CCC[C@H]1c1ncc(-c2ccccc2)o1
• InChI: InChI=1S/2C31H28FN3O/c2*1-31-17-21-18-34-35(24-13-11-23(32)12-14-24)28(21)16-22(31)10-15-25-26(8-5-9-27(25)31)30-33-19-29(36-30)20-6-3-2-4-7-20/h2*2-4,6-7,9,11-14,16,18-19,25-26H,5,8,10,15,17H2,1H3/t25-,26+,31+;25-,26-,31+/m11/s1
• InChIKey: HTAGNWUTPXNBOT-ZRZKLNBTSA-N
• XLogP: 15.05
• TPSA: 87.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?

The IUPAC name of 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole (CID 158579057) is 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole.

What is the SMILES notation for 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?

The canonical SMILES for 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H]1C2=CCC[C@@H]1c1ncc(-c2ccccc2)o1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H]1C2=CCC[C@H]1c1ncc(-c2ccccc2)o1.

What is the InChIKey of 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?

The InChIKey is HTAGNWUTPXNBOT-ZRZKLNBTSA-N. The full InChI is InChI=1S/2C31H28FN3O/c2*1-31-17-21-18-34-35(24-13-11-23(32)12-14-24)28(21)16-22(31)10-15-25-26(8-5-9-27(25)31)30-33-19-29(36-30)20-6-3-2-4-7-20/h2*2-4,6-7,9,11-14,16,18-19,25-26H,5,8,10,15,17H2,1H3/t25-,26+,31+;25-,26-,31+/m11/s1.

What are the key properties of 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?

2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole has a molecular weight of 955.17 g/mol, XLogP of 15.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole;2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 158579057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).