6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C31H35FN6O4 — CID 171650697

About 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650697) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650697
• Molecular Formula: C31H35FN6O4
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.27
• IUPAC Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC(C)(C)c5nccn5C)nc(N5CCCOCC5)c4C3=O)c12
• InChI: InChI=1S/C31H35FN6O4/c1-5-21-22(32)8-7-19-15-20(39)16-24(25(19)21)38-17-23-26(28(38)40)27(37-10-6-13-41-14-12-37)35-30(34-23)42-18-31(2,3)29-33-9-11-36(29)4/h7-9,11,15-16,39H,5-6,10,12-14,17-18H2,1-4H3
• InChIKey: OQUZBUPZFAYGNA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650697) is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC(C)(C)c5nccn5C)nc(N5CCCOCC5)c4C3=O)c12.

What is the InChIKey of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is OQUZBUPZFAYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4/c1-5-21-22(32)8-7-19-15-20(39)16-24(25(19)21)38-17-23-26(28(38)40)27(37-10-6-13-41-14-12-37)35-30(34-23)42-18-31(2,3)29-33-9-11-36(29)4/h7-9,11,15-16,39H,5-6,10,12-14,17-18H2,1-4H3.

What are the key properties of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 574.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-methyl-2-(1-methylimidazol-2-yl)propoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).