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

C27H30ClFN2O2 — CID 170044451

IUPAC4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCc1cccc(/C=C(\F)c2cc3c(cn2)CN(CCC24CCC(C(=O)O)(CC2)C4)CC3)c1Cl
InChIInChI=1S/C27H30ClFN2O2/c1-18-3-2-4-20(24(18)28)13-22(29)23-14-19-5-11-31(16-21(19)15-30-23)12-10-26-6-8-27(17-26,9-7-26)25(32)33/h2-4,13-15H,5-12,16-17H2,1H3,(H,32,33)/b22-13-
InChIKeyQXYQHIGNJWFBMF-XKZIYDEJSA-N
MW469.00 g/mol
LogP6.29
Rot. Bonds6

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

4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 170044451) has the molecular formula C27H30ClFN2O2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID170044451
Molecular FormulaC27H30ClFN2O2
Molecular Weight469.00 g/mol
Exact Mass468.20
IUPAC Name4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCc1cccc(/C=C(\F)c2cc3c(cn2)CN(CCC24CCC(C(=O)O)(CC2)C4)CC3)c1Cl
InChIInChI=1S/C27H30ClFN2O2/c1-18-3-2-4-20(24(18)28)13-22(29)23-14-19-5-11-31(16-21(19)15-30-23)12-10-26-6-8-27(17-26,9-7-26)25(32)33/h2-4,13-15H,5-12,16-17H2,1H3,(H,32,33)/b22-13-
InChIKeyQXYQHIGNJWFBMF-XKZIYDEJSA-N
XLogP6.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 170044451) is 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is Cc1cccc(/C=C(\F)c2cc3c(cn2)CN(CCC24CCC(C(=O)O)(CC2)C4)CC3)c1Cl.
What is the InChIKey of 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is QXYQHIGNJWFBMF-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H30ClFN2O2/c1-18-3-2-4-20(24(18)28)13-22(29)23-14-19-5-11-31(16-21(19)15-30-23)12-10-26-6-8-27(17-26,9-7-26)25(32)33/h2-4,13-15H,5-12,16-17H2,1H3,(H,32,33)/b22-13-.
What are the key properties of 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 469.00 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 170044451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).