7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile

C39H32ClF3N4O2 — CID 167139552

About 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile

7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile (PubChem CID 167139552) has the molecular formula C39H32ClF3N4O2 and a molecular weight of 681.16 g/mol. Its IUPAC name is 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
• PubChem CID: 167139552
• Molecular Formula: C39H32ClF3N4O2
• Molecular Weight: 681.16 g/mol
• Exact Mass: 680.22
• IUPAC Name: 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
• SMILES: C=C(F)C(=O)C1=C2C1CC[C@@H]1[C@H]2CN1c1c(C#N)c(OCC23CCCN2CCC3)nc2cc(-c3cccc4ccc(F)c(Cl)c34)c(F)cc12
• InChI: InChI=1S/C39H32ClF3N4O2/c1-20(41)37(48)34-23-8-10-31-27(33(23)34)18-47(31)36-25-15-29(43)24(22-6-2-5-21-7-9-28(42)35(40)32(21)22)16-30(25)45-38(26(36)17-44)49-19-39-11-3-13-46(39)14-4-12-39/h2,5-7,9,15-16,23,27,31H,1,3-4,8,10-14,18-19H2/t23?,27-,31-/m1/s1
• InChIKey: JJXXFQYLHZFDKE-OGVYIHBOSA-N
• XLogP: 8.44
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.16
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

The IUPAC name of 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile (CID 167139552) is 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile is C=C(F)C(=O)C1=C2C1CC[C@@H]1[C@H]2CN1c1c(C#N)c(OCC23CCCN2CCC3)nc2cc(-c3cccc4ccc(F)c(Cl)c34)c(F)cc12.

What is the InChIKey of 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

The InChIKey is JJXXFQYLHZFDKE-OGVYIHBOSA-N. The full InChI is InChI=1S/C39H32ClF3N4O2/c1-20(41)37(48)34-23-8-10-31-27(33(23)34)18-47(31)36-25-15-29(43)24(22-6-2-5-21-7-9-28(42)35(40)32(21)22)16-30(25)45-38(26(36)17-44)49-19-39-11-3-13-46(39)14-4-12-39/h2,5-7,9,15-16,23,27,31H,1,3-4,8,10-14,18-19H2/t23?,27-,31-/m1/s1.

What are the key properties of 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile has a molecular weight of 681.16 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 167139552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).