(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole

C57H63N3O2 — CID 170935099

About (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole

(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole (PubChem CID 170935099) has the molecular formula C57H63N3O2 and a molecular weight of 822.15 g/mol. Its IUPAC name is (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole.

Molecular Properties

• Compound Name: (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole
• PubChem CID: 170935099
• Molecular Formula: C57H63N3O2
• Molecular Weight: 822.15 g/mol
• Exact Mass: 821.49
• IUPAC Name: (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole
• SMILES: Cc1cc(Oc2cc(C3=N[C@]4(C)c5ccc(C)c(C)c5C[C@]4(C)O3)cc(-c3c(C(C)C)cccc3C(C)C)c2)cc(N2c3ccc(C(C)(C)C)cc3C(C)(C)c3cccnc32)c1
• InChI: InChI=1S/C57H63N3O2/c1-33(2)44-17-15-18-45(34(3)4)51(44)38-27-39(53-59-57(14)47-22-20-36(6)37(7)46(47)32-56(57,13)62-53)29-43(28-38)61-42-26-35(5)25-41(31-42)60-50-23-21-40(54(8,9)10)30-49(50)55(11,12)48-19-16-24-58-52(48)60/h15-31,33-34H,32H2,1-14H3/t56-,57+/m0/s1
• InChIKey: RFKLHFXSEJBMHT-JBQXKKLXSA-N
• XLogP: 15.13
• TPSA: 46.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.15
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole?

The IUPAC name of (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole (CID 170935099) is (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole.

What is the SMILES notation for (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole?

The canonical SMILES for (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole is Cc1cc(Oc2cc(C3=N[C@]4(C)c5ccc(C)c(C)c5C[C@]4(C)O3)cc(-c3c(C(C)C)cccc3C(C)C)c2)cc(N2c3ccc(C(C)(C)C)cc3C(C)(C)c3cccnc32)c1.

What is the InChIKey of (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole?

The InChIKey is RFKLHFXSEJBMHT-JBQXKKLXSA-N. The full InChI is InChI=1S/C57H63N3O2/c1-33(2)44-17-15-18-45(34(3)4)51(44)38-27-39(53-59-57(14)47-22-20-36(6)37(7)46(47)32-56(57,13)62-53)29-43(28-38)61-42-26-35(5)25-41(31-42)60-50-23-21-40(54(8,9)10)30-49(50)55(11,12)48-19-16-24-58-52(48)60/h15-31,33-34H,32H2,1-14H3/t56-,57+/m0/s1.

What are the key properties of (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole?

(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole has a molecular weight of 822.15 g/mol, XLogP of 15.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170935099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).