methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate

C25H23F2N3O3 — CID 11619340

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc3c(n2)NCCC3)c(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-33-25(32)23-19(5-2-6-20(23)26)16-7-8-17(21(27)12-16)14-29-22(31)13-18-10-9-15-4-3-11-28-24(15)30-18/h2,5-10,12H,3-4,11,13-14H2,1H3,(H,28,30)(H,29,31)
InChIKeyBAMOVFLWOBGFOU-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.03
Rot. Bonds6

About methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate (PubChem CID 11619340) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate
PubChem CID11619340
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc3c(n2)NCCC3)c(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-33-25(32)23-19(5-2-6-20(23)26)16-7-8-17(21(27)12-16)14-29-22(31)13-18-10-9-15-4-3-11-28-24(15)30-18/h2,5-10,12H,3-4,11,13-14H2,1H3,(H,28,30)(H,29,31)
InChIKeyBAMOVFLWOBGFOU-UHFFFAOYSA-N
XLogP4.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate (CID 11619340) is methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc3c(n2)NCCC3)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?
The InChIKey is BAMOVFLWOBGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-33-25(32)23-19(5-2-6-20(23)26)16-7-8-17(21(27)12-16)14-29-22(31)13-18-10-9-15-4-3-11-28-24(15)30-18/h2,5-10,12H,3-4,11,13-14H2,1H3,(H,28,30)(H,29,31).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate has a molecular weight of 451.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11619340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).