(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C23H21F2N5O4 — CID 138673076

About (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 138673076) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

• Compound Name: (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
• PubChem CID: 138673076
• Molecular Formula: C23H21F2N5O4
• Molecular Weight: 469.45 g/mol
• Exact Mass: 469.16
• IUPAC Name: (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
• SMILES: CC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)OC[C@H]4O)cn1
• InChI: InChI=1S/C23H21F2N5O4/c1-23(2,32)21-26-9-12(10-27-21)14-7-8-17-28-18-15(31)11-33-20(19(18)30(17)29-14)13-5-3-4-6-16(13)34-22(24)25/h3-10,15,20,22,31-32H,11H2,1-2H3/t15-,20-/m1/s1
• InChIKey: WARRUQRAZCRUSR-FOIQADDNSA-N
• XLogP: 3.17
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?

The IUPAC name of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 138673076) is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

What is the SMILES notation for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?

The canonical SMILES for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)OC[C@H]4O)cn1.

What is the InChIKey of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?

The InChIKey is WARRUQRAZCRUSR-FOIQADDNSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c1-23(2,32)21-26-9-12(10-27-21)14-7-8-17-28-18-15(31)11-33-20(19(18)30(17)29-14)13-5-3-4-6-16(13)34-22(24)25/h3-10,15,20,22,31-32H,11H2,1-2H3/t15-,20-/m1/s1.

What are the key properties of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 469.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 138673076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).