4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C32H35F2N5O4 — CID 171105929

About 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171105929) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171105929
• Molecular Formula: C32H35F2N5O4
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.27
• IUPAC Name: 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCN3CCC3C2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C25H23FN4O4.C7H12FN/c1-13-21-20(23(28-25(27-21)33-2)30-9-8-29-7-6-15(29)12-30)24(32)34-22(13)17-11-16(31)10-14-4-3-5-18(26)19(14)17;8-6-4-7-2-1-3-9(7)5-6/h3-5,10-11,15,31H,6-9,12H2,1-2H3;6-7H,1-5H2
• InChIKey: IPYJYPWLQGBUJX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171105929) is 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCN3CCC3C2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is IPYJYPWLQGBUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4.C7H12FN/c1-13-21-20(23(28-25(27-21)33-2)30-9-8-29-7-6-15(29)12-30)24(32)34-22(13)17-11-16(31)10-14-4-3-5-18(26)19(14)17;8-6-4-7-2-1-3-9(7)5-6/h3-5,10-11,15,31H,6-9,12H2,1-2H3;6-7H,1-5H2.

What are the key properties of 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 591.66 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171105929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).