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

C30H36FN5O5 — CID 171650659

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

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650659) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-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-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650659
• Molecular Formula: C30H36FN5O5
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.27
• IUPAC Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(C)CC(O)CN5C)nc(N5CCCOCC5)c4C3=O)c12
• InChI: InChI=1S/C30H36FN5O5/c1-4-21-22(31)7-6-18-12-19(37)13-24(25(18)21)36-16-23-26(28(36)39)27(35-8-5-10-40-11-9-35)33-29(32-23)41-17-30(2)14-20(38)15-34(30)3/h6-7,12-13,20,37-38H,4-5,8-11,14-17H2,1-3H3
• InChIKey: ZDNWDQILNPNZJL-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 111.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-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-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650659) is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-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-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-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-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(C)CC(O)CN5C)nc(N5CCCOCC5)c4C3=O)c12.

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

The InChIKey is ZDNWDQILNPNZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5/c1-4-21-22(31)7-6-18-12-19(37)13-24(25(18)21)36-16-23-26(28(36)39)27(35-8-5-10-40-11-9-35)33-29(32-23)41-17-30(2)14-20(38)15-34(30)3/h6-7,12-13,20,37-38H,4-5,8-11,14-17H2,1-3H3.

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

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 565.65 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 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-[(4-hydroxy-1,2-dimethylpyrrolidin-2-yl)methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).