3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile

C36H36F2N6O2 — CID 168742833

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile (PubChem CID 168742833) has the molecular formula C36H36F2N6O2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
• PubChem CID: 168742833
• Molecular Formula: C36H36F2N6O2
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.29
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
• SMILES: C[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H36F2N6O2/c1-19(28-9-5-13-43(28)2)46-36-33-35(44(18-29(45)41-33)34-22-15-27(34)40-17-22)26-14-21(7-4-12-39)30(31(38)32(26)42-36)24-8-3-6-20-10-11-23(37)16-25(20)24/h3,6,8,10-11,14,16,19,22,27-28,34,40H,4-5,7,9,13,15,17-18H2,1-2H3,(H,41,45)/t19-,22?,27?,28-,34?/m0/s1
• InChIKey: SCEXGQIBZAVTMB-SJFQRJNKSA-N
• XLogP: 5.77
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile (CID 168742833) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile.

What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile is C[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?

The InChIKey is SCEXGQIBZAVTMB-SJFQRJNKSA-N. The full InChI is InChI=1S/C36H36F2N6O2/c1-19(28-9-5-13-43(28)2)46-36-33-35(44(18-29(45)41-33)34-22-15-27(34)40-17-22)26-14-21(7-4-12-39)30(31(38)32(26)42-36)24-8-3-6-20-10-11-23(37)16-25(20)24/h3,6,8,10-11,14,16,19,22,27-28,34,40H,4-5,7,9,13,15,17-18H2,1-2H3,(H,41,45)/t19-,22?,27?,28-,34?/m0/s1.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile has a molecular weight of 622.72 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile is sourced from PubChem (CID 168742833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).