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

C34H38F2N6O3 — CID 177203299

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

2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile (PubChem CID 177203299) has the molecular formula C34H38F2N6O3 and a molecular weight of 616.71 g/mol. Its IUPAC name is 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile
• PubChem CID: 177203299
• Molecular Formula: C34H38F2N6O3
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC[C@H](CC#N)C5)c4C3=O)c12
• InChI: InChI=1S/C34H38F2N6O3/c1-2-25-26(36)8-7-22-14-24(43)15-28(29(22)25)42-19-27-30(32(42)44)31(40-12-4-3-6-21(17-40)9-11-37)39-33(38-27)45-20-34-10-5-13-41(34)18-23(35)16-34/h7-8,14-15,21,23,43H,2-6,9-10,12-13,16-20H2,1H3/t21-,23-,34+/m1/s1
• InChIKey: SAGPKOWCRMGMPO-XRIYFMNMSA-N
• XLogP: 5.67
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile (CID 177203299) is 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile?

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

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

The InChIKey is SAGPKOWCRMGMPO-XRIYFMNMSA-N. The full InChI is InChI=1S/C34H38F2N6O3/c1-2-25-26(36)8-7-22-14-24(43)15-28(29(22)25)42-19-27-30(32(42)44)31(40-12-4-3-6-21(17-40)9-11-37)39-33(38-27)45-20-34-10-5-13-41(34)18-23(35)16-34/h7-8,14-15,21,23,43H,2-6,9-10,12-13,16-20H2,1H3/t21-,23-,34+/m1/s1.

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

2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile has a molecular weight of 616.71 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile is sourced from PubChem (CID 177203299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).