(1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol

C29H27F2N5O2 — CID 142341459

About (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol

(1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol (PubChem CID 142341459) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol
• PubChem CID: 142341459
• Molecular Formula: C29H27F2N5O2
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.21
• IUPAC Name: (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol
• SMILES: CC(C)[C@@H](O)c1coc(-c2cncc([C@@]34CC5(C)C[C@@H](c6cc(-c7c(F)cccc7F)nnc63)C54C)n2)n1
• InChI: InChI=1S/C29H27F2N5O2/c1-14(2)24(37)21-12-38-26(34-21)20-10-32-11-22(33-20)29-13-27(3)9-16(28(27,29)4)15-8-19(35-36-25(15)29)23-17(30)6-5-7-18(23)31/h5-8,10-12,14,16,24,37H,9,13H2,1-4H3/t16-,24+,27?,28?,29-/m0/s1
• InChIKey: RSPUXQGCOYQGCF-BPCSJOBOSA-N
• XLogP: 5.76
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

The IUPAC name of (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol (CID 142341459) is (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol.

What is the SMILES notation for (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

The canonical SMILES for (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol is CC(C)[C@@H](O)c1coc(-c2cncc([C@@]34CC5(C)C[C@@H](c6cc(-c7c(F)cccc7F)nnc63)C54C)n2)n1.

What is the InChIKey of (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

The InChIKey is RSPUXQGCOYQGCF-BPCSJOBOSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-14(2)24(37)21-12-38-26(34-21)20-10-32-11-22(33-20)29-13-27(3)9-16(28(27,29)4)15-8-19(35-36-25(15)29)23-17(30)6-5-7-18(23)31/h5-8,10-12,14,16,24,37H,9,13H2,1-4H3/t16-,24+,27?,28?,29-/m0/s1.

What are the key properties of (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

(1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol has a molecular weight of 515.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 142341459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).