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

C32H38FN5O5 — CID 171650544

About 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650544) has the molecular formula C32H38FN5O5 and a molecular weight of 591.68 g/mol. Its IUPAC name is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650544
• Molecular Formula: C32H38FN5O5
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.29
• IUPAC Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CCCOCC5)c4C3=O)c12
• InChI: InChI=1S/C32H38FN5O5/c1-2-23-24(33)5-4-21-16-22(39)17-26(27(21)23)38-18-25-28(30(38)40)29(37-8-3-12-41-15-11-37)35-31(34-25)43-20-32(6-7-32)19-36-9-13-42-14-10-36/h4-5,16-17,39H,2-3,6-15,18-20H2,1H3
• InChIKey: NOBUISQXWXOPRG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	3.92
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-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650544) is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CCCOCC5)c4C3=O)c12.

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

The InChIKey is NOBUISQXWXOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O5/c1-2-23-24(33)5-4-21-16-22(39)17-26(27(21)23)38-18-25-28(30(38)40)29(37-8-3-12-41-15-11-37)35-31(34-25)43-20-32(6-7-32)19-36-9-13-42-14-10-36/h4-5,16-17,39H,2-3,6-15,18-20H2,1H3.

What are the key properties of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 591.68 g/mol, XLogP of 3.92, 8 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-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).