tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C42H46F4N6O4 — CID 162546294

About tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162546294) has the molecular formula C42H46F4N6O4 and a molecular weight of 774.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 162546294
• Molecular Formula: C42H46F4N6O4
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.35
• IUPAC Name: tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5C6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1
• InChI: InChI=1S/C42H46F4N6O4/c1-39(2,3)55-37(53)51-25-11-7-23(15-25)33(51)35-47-19-31(49-35)21-9-13-27-28-14-10-22(18-30(28)42(45,46)41(43,44)29(27)17-21)32-20-48-36(50-32)34-24-8-12-26(16-24)52(34)38(54)56-40(4,5)6/h9-10,13-14,17-20,23-26,33-34H,7-8,11-12,15-16H2,1-6H3,(H,47,49)(H,48,50)/t23?,24?,25-,26?,33+,34+/m1/s1
• InChIKey: BOOKKHAAGCMKAX-QCEJRBKUSA-N
• XLogP: 10.25
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 162546294) is tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5C6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1.

What is the InChIKey of tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is BOOKKHAAGCMKAX-QCEJRBKUSA-N. The full InChI is InChI=1S/C42H46F4N6O4/c1-39(2,3)55-37(53)51-25-11-7-23(15-25)33(51)35-47-19-31(49-35)21-9-13-27-28-14-10-22(18-30(28)42(45,46)41(43,44)29(27)17-21)32-20-48-36(50-32)34-24-8-12-26(16-24)52(34)38(54)56-40(4,5)6/h9-10,13-14,17-20,23-26,33-34H,7-8,11-12,15-16H2,1-6H3,(H,47,49)(H,48,50)/t23?,24?,25-,26?,33+,34+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 774.86 g/mol, XLogP of 10.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162546294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).