[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate

C32H40F2N3O5P — CID 152566239

IUPAC[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(F)(F)CCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C32H40F2N3O5P/c1-5-40-43(38,41-6-2)42-32(33,34)16-8-7-9-17-39-26-14-13-25(23(4)19-26)12-11-24-20-28-27-15-10-22(3)18-29(27)37-31(35)30(28)36-21-24/h10,13-15,18-21H,5-9,11-12,16-17H2,1-4H3,(H2,35,37)
InChIKeyYQNVKOZAVREPPM-UHFFFAOYSA-N
MW615.66 g/mol
LogP8.50
Rot. Bonds16

About [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate

[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate (PubChem CID 152566239) has the molecular formula C32H40F2N3O5P and a molecular weight of 615.66 g/mol. Its IUPAC name is [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate.

Molecular Properties

Compound Name[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate
PubChem CID152566239
Molecular FormulaC32H40F2N3O5P
Molecular Weight615.66 g/mol
Exact Mass615.27
IUPAC Name[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(F)(F)CCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C32H40F2N3O5P/c1-5-40-43(38,41-6-2)42-32(33,34)16-8-7-9-17-39-26-14-13-25(23(4)19-26)12-11-24-20-28-27-15-10-22(3)18-29(27)37-31(35)30(28)36-21-24/h10,13-15,18-21H,5-9,11-12,16-17H2,1-4H3,(H2,35,37)
InChIKeyYQNVKOZAVREPPM-UHFFFAOYSA-N
XLogP8.50
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate?
The IUPAC name of [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate (CID 152566239) is [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate.
What is the SMILES notation for [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate?
The canonical SMILES for [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate is CCOP(=O)(OCC)OC(F)(F)CCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1.
What is the InChIKey of [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate?
The InChIKey is YQNVKOZAVREPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N3O5P/c1-5-40-43(38,41-6-2)42-32(33,34)16-8-7-9-17-39-26-14-13-25(23(4)19-26)12-11-24-20-28-27-15-10-22(3)18-29(27)37-31(35)30(28)36-21-24/h10,13-15,18-21H,5-9,11-12,16-17H2,1-4H3,(H2,35,37).
What are the key properties of [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate?
[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate has a molecular weight of 615.66 g/mol, XLogP of 8.50, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate is sourced from PubChem (CID 152566239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).