10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

C40H39N3O3 — CID 101013913

About 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 101013913) has the molecular formula C40H39N3O3 and a molecular weight of 609.77 g/mol. Its IUPAC name is 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

• Compound Name: 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
• PubChem CID: 101013913
• Molecular Formula: C40H39N3O3
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.30
• IUPAC Name: 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
• SMILES: CC1(C)C2CCC13C(=O)N(c1ccccc1)N(C(=O)[C@H]1CC(C(Cc4ccccc4)(c4ccccc4)c4ccccc4)=NO1)C3C2
• InChI: InChI=1S/C40H39N3O3/c1-38(2)31-23-24-40(38)35(25-31)43(42(37(40)45)32-21-13-6-14-22-32)36(44)33-26-34(41-46-33)39(29-17-9-4-10-18-29,30-19-11-5-12-20-30)27-28-15-7-3-8-16-28/h3-22,31,33,35H,23-27H2,1-2H3/t31?,33-,35?,40?/m1/s1
• InChIKey: GTJFVLXEYROQLH-KKLGGRQCSA-N
• XLogP: 7.35
• TPSA: 62.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?

The IUPAC name of 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 101013913) is 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

What is the SMILES notation for 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?

The canonical SMILES for 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is CC1(C)C2CCC13C(=O)N(c1ccccc1)N(C(=O)[C@H]1CC(C(Cc4ccccc4)(c4ccccc4)c4ccccc4)=NO1)C3C2.

What is the InChIKey of 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?

The InChIKey is GTJFVLXEYROQLH-KKLGGRQCSA-N. The full InChI is InChI=1S/C40H39N3O3/c1-38(2)31-23-24-40(38)35(25-31)43(42(37(40)45)32-21-13-6-14-22-32)36(44)33-26-34(41-46-33)39(29-17-9-4-10-18-29,30-19-11-5-12-20-30)27-28-15-7-3-8-16-28/h3-22,31,33,35H,23-27H2,1-2H3/t31?,33-,35?,40?/m1/s1.

What are the key properties of 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?

10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 609.77 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-3-phenyl-4-[(5R)-3-(1,1,2-triphenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 101013913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).