(3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C25H21F2N5O3S — CID 118138883

About (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

(3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 118138883) has the molecular formula C25H21F2N5O3S and a molecular weight of 509.54 g/mol. Its IUPAC name is (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

• Compound Name: (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
• PubChem CID: 118138883
• Molecular Formula: C25H21F2N5O3S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.13
• IUPAC Name: (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
• SMILES: O=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCS(=O)CC4)nc3)cn21
• InChI: InChI=1S/C25H21F2N5O3S/c26-24(27)35-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-36(34)10-8-31/h1-6,12-14,18,24H,7-11H2/t18-/m1/s1
• InChIKey: GGYPBJWJEONMBD-GOSISDBHSA-N
• XLogP: 3.68
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?

The IUPAC name of (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 118138883) is (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

What is the SMILES notation for (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?

The canonical SMILES for (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is O=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCS(=O)CC4)nc3)cn21.

What is the InChIKey of (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?

The InChIKey is GGYPBJWJEONMBD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21F2N5O3S/c26-24(27)35-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-36(34)10-8-31/h1-6,12-14,18,24H,7-11H2/t18-/m1/s1.

What are the key properties of (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?

(3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 509.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 118138883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).