6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C33H39F2N5O4 — CID 177203216

About 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203216) has the molecular formula C33H39F2N5O4 and a molecular weight of 607.70 g/mol. Its IUPAC name is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 177203216
• Molecular Formula: C33H39F2N5O4
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.30
• IUPAC Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC[C@@H](CO)C5)c4C3=O)c12
• InChI: InChI=1S/C33H39F2N5O4/c1-2-24-25(35)8-7-21-12-23(42)13-27(28(21)24)40-17-26-29(31(40)43)30(38-10-4-3-6-20(15-38)18-41)37-32(36-26)44-19-33-9-5-11-39(33)16-22(34)14-33/h7-8,12-13,20,22,41-42H,2-6,9-11,14-19H2,1H3/t20-,22-,33+/m1/s1
• InChIKey: LWTJCSNFSYTQBU-DLDYESNYSA-N
• XLogP: 4.75
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 177203216) is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC[C@@H](CO)C5)c4C3=O)c12.

What is the InChIKey of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is LWTJCSNFSYTQBU-DLDYESNYSA-N. The full InChI is InChI=1S/C33H39F2N5O4/c1-2-24-25(35)8-7-21-12-23(42)13-27(28(21)24)40-17-26-29(31(40)43)30(38-10-4-3-6-20(15-38)18-41)37-32(36-26)44-19-33-9-5-11-39(33)16-22(34)14-33/h7-8,12-13,20,22,41-42H,2-6,9-11,14-19H2,1H3/t20-,22-,33+/m1/s1.

What are the key properties of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 607.70 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).