7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile

C36H33ClFN5O2 — CID 167140585

About 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile (PubChem CID 167140585) has the molecular formula C36H33ClFN5O2 and a molecular weight of 622.14 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
• PubChem CID: 167140585
• Molecular Formula: C36H33ClFN5O2
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.23
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ccc12
• InChI: InChI=1S/C36H33ClFN5O2/c1-2-30(44)42-18-13-28-29(42)20-43(28)34-25-12-11-24(23-9-3-7-22-8-4-10-27(37)31(22)23)32(38)33(25)40-35(26(34)19-39)45-21-36-14-5-16-41(36)17-6-15-36/h2-4,7-12,28-29H,1,5-6,13-18,20-21H2/t28-,29-/m1/s1
• InChIKey: MQMGAOLQSUJCIV-FQLXRVMXSA-N
• XLogP: 6.70
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	6.70
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-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile (CID 167140585) is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ccc12.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?

The InChIKey is MQMGAOLQSUJCIV-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H33ClFN5O2/c1-2-30(44)42-18-13-28-29(42)20-43(28)34-25-12-11-24(23-9-3-7-22-8-4-10-27(37)31(22)23)32(38)33(25)40-35(26(34)19-39)45-21-36-14-5-16-41(36)17-6-15-36/h2-4,7-12,28-29H,1,5-6,13-18,20-21H2/t28-,29-/m1/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile has a molecular weight of 622.14 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 167140585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).