4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C28H34F5N5O4 — CID 177158218

About 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177158218) has the molecular formula C28H34F5N5O4 and a molecular weight of 599.60 g/mol. Its IUPAC name is 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 177158218
• Molecular Formula: C28H34F5N5O4
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.25
• IUPAC Name: 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c(c(N3CC(=O)OCC(C)C3)n1)COC(c1cc(N)cc(F)c1C(F)(F)F)C2.FC1CC2CCCN2C1
• InChI: InChI=1S/C21H22F4N4O4.C7H12FN/c1-10-6-29(7-17(30)33-8-10)19-13-9-32-16(5-15(13)27-20(28-19)31-2)12-3-11(26)4-14(22)18(12)21(23,24)25;8-6-4-7-2-1-3-9(7)5-6/h3-4,10,16H,5-9,26H2,1-2H3;6-7H,1-5H2
• InChIKey: QBJPFHKBPOKJPC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177158218) is 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c(c(N3CC(=O)OCC(C)C3)n1)COC(c1cc(N)cc(F)c1C(F)(F)F)C2.FC1CC2CCCN2C1.

What is the InChIKey of 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is QBJPFHKBPOKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O4.C7H12FN/c1-10-6-29(7-17(30)33-8-10)19-13-9-32-16(5-15(13)27-20(28-19)31-2)12-3-11(26)4-14(22)18(12)21(23,24)25;8-6-4-7-2-1-3-9(7)5-6/h3-4,10,16H,5-9,26H2,1-2H3;6-7H,1-5H2.

What are the key properties of 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 599.60 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177158218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).