methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

C25H22FN3O4 — CID 118888106

IUPACmethyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(OC)cc4F)c23)cc1
InChIInChI=1S/C25H22FN3O4/c1-15(16-4-6-18(7-5-16)25(30)32-3)29-23-22-17(10-12-27-23)11-13-28-24(22)33-21-9-8-19(31-2)14-20(21)26/h4-15H,1-3H3,(H,27,29)/t15-/m0/s1
InChIKeyAVCZLISCUNPVCS-HNNXBMFYSA-N
MW447.47 g/mol
LogP5.53
Rot. Bonds7

About methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (PubChem CID 118888106) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
PubChem CID118888106
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Namemethyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(OC)cc4F)c23)cc1
InChIInChI=1S/C25H22FN3O4/c1-15(16-4-6-18(7-5-16)25(30)32-3)29-23-22-17(10-12-27-23)11-13-28-24(22)33-21-9-8-19(31-2)14-20(21)26/h4-15H,1-3H3,(H,27,29)/t15-/m0/s1
InChIKeyAVCZLISCUNPVCS-HNNXBMFYSA-N
XLogP5.53
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (CID 118888106) is methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(OC)cc4F)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The InChIKey is AVCZLISCUNPVCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-15(16-4-6-18(7-5-16)25(30)32-3)29-23-22-17(10-12-27-23)11-13-28-24(22)33-21-9-8-19(31-2)14-20(21)26/h4-15H,1-3H3,(H,27,29)/t15-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate has a molecular weight of 447.47 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118888106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).