1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol

C23H22FN5O3 — CID 86299223

About 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol (PubChem CID 86299223) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
• PubChem CID: 86299223
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
• SMILES: Cc1noc(C)c1-c1cc(F)c2nc(N3CCC(O)C3)n3c2c1OCC3c1cccnc1
• InChI: InChI=1S/C23H22FN5O3/c1-12-19(13(2)32-27-12)16-8-17(24)20-21-22(16)31-11-18(14-4-3-6-25-9-14)29(21)23(26-20)28-7-5-15(30)10-28/h3-4,6,8-9,15,18,30H,5,7,10-11H2,1-2H3
• InChIKey: QYRYLHRDXIRGBH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 89.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol (CID 86299223) is 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol is Cc1noc(C)c1-c1cc(F)c2nc(N3CCC(O)C3)n3c2c1OCC3c1cccnc1.

What is the InChIKey of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?

The InChIKey is QYRYLHRDXIRGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-12-19(13(2)32-27-12)16-8-17(24)20-21-22(16)31-11-18(14-4-3-6-25-9-14)29(21)23(26-20)28-7-5-15(30)10-28/h3-4,6,8-9,15,18,30H,5,7,10-11H2,1-2H3.

What are the key properties of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol has a molecular weight of 435.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86299223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).