3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

C36H35FN6OS — CID 67883258

About 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (PubChem CID 67883258) has the molecular formula C36H35FN6OS and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

Molecular Properties

• Compound Name: 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
• PubChem CID: 67883258
• Molecular Formula: C36H35FN6OS
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.26
• IUPAC Name: 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
• SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nn[nH]n2)n3Cc2cccc(F)c2)S1
• InChI: InChI=1S/C36H35FN6OS/c1-23-16-29-32(44-22-28-13-12-26(20-38-28)25-9-5-4-6-10-25)15-14-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-8-7-11-27(37)17-24/h4-15,17,20,23H,16,18-19,21-22H2,1-3H3,(H,39,40,41,42)
• InChIKey: VSLUGLZNNXNORF-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

The IUPAC name of 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (CID 67883258) is 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

What is the SMILES notation for 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

The canonical SMILES for 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nn[nH]n2)n3Cc2cccc(F)c2)S1.

What is the InChIKey of 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

The InChIKey is VSLUGLZNNXNORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6OS/c1-23-16-29-32(44-22-28-13-12-26(20-38-28)25-9-5-4-6-10-25)15-14-30-34(29)35(45-23)31(18-36(2,3)19-33-39-41-42-40-33)43(30)21-24-8-7-11-27(37)17-24/h4-15,17,20,23H,16,18-19,21-22H2,1-3H3,(H,39,40,41,42).

What are the key properties of 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene has a molecular weight of 618.78 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-dimethyl-3-(2H-tetrazol-5-yl)propyl]-2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is sourced from PubChem (CID 67883258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).