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

C₃₆H₃₆F₂N₆O₃ — CID 168742806

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-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-fluoro-3-hydroxynaphthalen-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 168742806) has the molecular formula C₃₆H₃₆F₂N₆O₃ and a molecular weight of 638.72 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-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-fluoro-3-hydroxynaphthalen-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: 168742806
• Molecular Formula: C₃₆H₃₆F₂N₆O₃
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.28
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-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(-c3cc(O)cc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H36F2N6O3/c1-18(28-6-4-10-43(28)2)47-36-33-35(44(17-29(46)41-33)34-21-13-27(34)40-16-21)26-12-20(5-3-9-39)30(31(38)32(26)42-36)25-15-23(45)11-19-7-8-22(37)14-24(19)25/h7-8,11-12,14-15,18,21,27-28,34,40,45H,3-6,10,13,16-17H2,1-2H3,(H,41,46)/t18-,21?,27?,28-,34?/m0/s1
• InChIKey: MBEVVZZVXDVGDC-GBBBWYFLSA-N
• XLogP: 5.48
• TPSA: 113.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-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-fluoro-3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile (CID 168742806) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-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-fluoro-3-hydroxynaphthalen-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-fluoro-3-hydroxynaphthalen-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(-c3cc(O)cc4ccc(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-fluoro-3-hydroxynaphthalen-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 MBEVVZZVXDVGDC-GBBBWYFLSA-N. The full InChI is InChI=1S/C36H36F2N6O3/c1-18(28-6-4-10-43(28)2)47-36-33-35(44(17-29(46)41-33)34-21-13-27(34)40-16-21)26-12-20(5-3-9-39)30(31(38)32(26)42-36)25-15-23(45)11-19-7-8-22(37)14-24(19)25/h7-8,11-12,14-15,18,21,27-28,34,40,45H,3-6,10,13,16-17H2,1-2H3,(H,41,46)/t18-,21?,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-fluoro-3-hydroxynaphthalen-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-fluoro-3-hydroxynaphthalen-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 638.72 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluoro-3-hydroxynaphthalen-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 168742806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168742806 — identifiers, structure, computed properties (public domain)

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