(8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one

C21H16ClF3N6O2S — CID 138723223

About (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one

(8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one (PubChem CID 138723223) has the molecular formula C21H16ClF3N6O2S and a molecular weight of 508.91 g/mol. Its IUPAC name is (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one.

Molecular Properties

• Compound Name: (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one
• PubChem CID: 138723223
• Molecular Formula: C21H16ClF3N6O2S
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.07
• IUPAC Name: (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one
• SMILES: O=C1NCCC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2CO1
• InChI: InChI=1S/C21H16ClF3N6O2S/c22-13-9-11(23)1-2-12(13)17-16(14-4-7-31(29-14)20(24)25)15-3-5-27-21(32)33-10-30(15)18(28-17)19-26-6-8-34-19/h1-2,4,6-9,17,20H,3,5,10H2,(H,27,32)/t17-/m0/s1
• InChIKey: GBEYNJCVBOPJMO-KRWDZBQOSA-N
• XLogP: 4.83
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one?

The IUPAC name of (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one (CID 138723223) is (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one.

What is the SMILES notation for (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one?

The canonical SMILES for (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one is O=C1NCCC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2CO1.

What is the InChIKey of (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one?

The InChIKey is GBEYNJCVBOPJMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16ClF3N6O2S/c22-13-9-11(23)1-2-12(13)17-16(14-4-7-31(29-14)20(24)25)15-3-5-27-21(32)33-10-30(15)18(28-17)19-26-6-8-34-19/h1-2,4,6-9,17,20H,3,5,10H2,(H,27,32)/t17-/m0/s1.

What are the key properties of (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one?

(8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one has a molecular weight of 508.91 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one is sourced from PubChem (CID 138723223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).