(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole

C53H63N3O2 — CID 170934872

IUPAC(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole
SMILES[2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3cc(Oc4cc(C)cc(N5c6ccc(C(C)(C)C)cc6C(C)(C)c6cccnc65)c4)cc(C(C)(C)C)c3)=N[C@@H]12
InChIInChI=1S/C53H63N3O2/c1-31-21-38(56-44-19-18-36(49(4,5)6)28-43(44)52(13,14)42-17-16-20-54-47(42)56)29-39(22-31)57-40-25-35(24-37(27-40)50(7,8)9)48-55-45-26-34-23-32(2)46(51(10,11)12)33(3)41(34)30-53(45,15)58-48/h16-25,27-29,45H,26,30H2,1-15H3/t45-,53-/m0/s1/i26D2
InChIKeyWWOXYAIVCXYAPD-SLPFYSFISA-N
MW776.12 g/mol
LogP13.50
Rot. Bonds4

About (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole

(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole (PubChem CID 170934872) has the molecular formula C53H63N3O2 and a molecular weight of 776.12 g/mol. Its IUPAC name is (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole.

Molecular Properties

Compound Name(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole
PubChem CID170934872
Molecular FormulaC53H63N3O2
Molecular Weight776.12 g/mol
Exact Mass775.50
IUPAC Name(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole
SMILES[2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3cc(Oc4cc(C)cc(N5c6ccc(C(C)(C)C)cc6C(C)(C)c6cccnc65)c4)cc(C(C)(C)C)c3)=N[C@@H]12
InChIInChI=1S/C53H63N3O2/c1-31-21-38(56-44-19-18-36(49(4,5)6)28-43(44)52(13,14)42-17-16-20-54-47(42)56)29-39(22-31)57-40-25-35(24-37(27-40)50(7,8)9)48-55-45-26-34-23-32(2)46(51(10,11)12)33(3)41(34)30-53(45,15)58-48/h16-25,27-29,45H,26,30H2,1-15H3/t45-,53-/m0/s1/i26D2
InChIKeyWWOXYAIVCXYAPD-SLPFYSFISA-N
XLogP13.50
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole with MolForge

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Related Compounds

(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
7-tert-butyl-10-[3-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-phenylphenoxy]-5-methylphenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 170932799
(4R)-2-[5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4-cyclopentyl-4,5-dihydro-1,3-oxazole
CID 170932697
(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole
CID 170933694
(4R)-2-[3-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-methyl-4-propan-2-yl-5H-1,3-oxazole
CID 170935877
(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
CID 170935378
(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-propan-2-ylbenzene-2-id-1-yl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170935562
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-3a,6,8,9a-tetramethyl-9H-benzo[f][1,3]benzoxazole;platinum(2+)
CID 170934626
(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
CID 170932639
(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole
CID 170932465
11-tert-butyl-18-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-9,9-dimethylacridin-10-yl]-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 140754815
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole?
The IUPAC name of (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole (CID 170934872) is (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole.
What is the SMILES notation for (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole?
The canonical SMILES for (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole is [2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3cc(Oc4cc(C)cc(N5c6ccc(C(C)(C)C)cc6C(C)(C)c6cccnc65)c4)cc(C(C)(C)C)c3)=N[C@@H]12.
What is the InChIKey of (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole?
The InChIKey is WWOXYAIVCXYAPD-SLPFYSFISA-N. The full InChI is InChI=1S/C53H63N3O2/c1-31-21-38(56-44-19-18-36(49(4,5)6)28-43(44)52(13,14)42-17-16-20-54-47(42)56)29-39(22-31)57-40-25-35(24-37(27-40)50(7,8)9)48-55-45-26-34-23-32(2)46(51(10,11)12)33(3)41(34)30-53(45,15)58-48/h16-25,27-29,45H,26,30H2,1-15H3/t45-,53-/m0/s1/i26D2.
What are the key properties of (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole?
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole has a molecular weight of 776.12 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole is sourced from PubChem (CID 170934872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).