4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C26H28ClFN2O2 — CID 170044454

About 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 170044454) has the molecular formula C26H28ClFN2O2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 170044454
• Molecular Formula: C26H28ClFN2O2
• Molecular Weight: 454.97 g/mol
• Exact Mass: 454.18
• IUPAC Name: 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: Cc1cccc(/C=C(\F)c2cc3c(cn2)CN(CC24CCC(C(=O)O)(CC2)C4)CC3)c1Cl
• InChI: InChI=1S/C26H28ClFN2O2/c1-17-3-2-4-19(23(17)27)11-21(28)22-12-18-5-10-30(14-20(18)13-29-22)16-25-6-8-26(15-25,9-7-25)24(31)32/h2-4,11-13H,5-10,14-16H2,1H3,(H,31,32)/b21-11-
• InChIKey: BQGIHEAZJVUCCL-NHDPSOOVSA-N
• XLogP: 5.90
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 170044454) is 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is Cc1cccc(/C=C(\F)c2cc3c(cn2)CN(CC24CCC(C(=O)O)(CC2)C4)CC3)c1Cl.

What is the InChIKey of 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is BQGIHEAZJVUCCL-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H28ClFN2O2/c1-17-3-2-4-19(23(17)27)11-21(28)22-12-18-5-10-30(14-20(18)13-29-22)16-25-6-8-26(15-25,9-7-25)24(31)32/h2-4,11-13H,5-10,14-16H2,1H3,(H,31,32)/b21-11-.

What are the key properties of 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 454.97 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 170044454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).