4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one

C34H42F2N3O6P — CID 58166519

IUPAC4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one
SMILESCCOP(=O)(OCC)C(F)(F)CCOCCOc1ccc(CCc2cnc3c(N)nc4cc(CCC(C)=O)ccc4c3c2)c(C)c1
InChIInChI=1S/C34H42F2N3O6P/c1-5-44-46(41,45-6-2)34(35,36)15-16-42-17-18-43-28-13-12-27(23(3)19-28)11-9-26-20-30-29-14-10-25(8-7-24(4)40)21-31(29)39-33(37)32(30)38-22-26/h10,12-14,19-22H,5-9,11,15-18H2,1-4H3,(H2,37,39)
InChIKeyFKEPWSUMVZTDDZ-UHFFFAOYSA-N
MW657.69 g/mol
LogP7.62
Rot. Bonds18

About 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one

4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one (PubChem CID 58166519) has the molecular formula C34H42F2N3O6P and a molecular weight of 657.69 g/mol. Its IUPAC name is 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one
PubChem CID58166519
Molecular FormulaC34H42F2N3O6P
Molecular Weight657.69 g/mol
Exact Mass657.28
IUPAC Name4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one
SMILESCCOP(=O)(OCC)C(F)(F)CCOCCOc1ccc(CCc2cnc3c(N)nc4cc(CCC(C)=O)ccc4c3c2)c(C)c1
InChIInChI=1S/C34H42F2N3O6P/c1-5-44-46(41,45-6-2)34(35,36)15-16-42-17-18-43-28-13-12-27(23(3)19-28)11-9-26-20-30-29-14-10-25(8-7-24(4)40)21-31(29)39-33(37)32(30)38-22-26/h10,12-14,19-22H,5-9,11,15-18H2,1-4H3,(H2,37,39)
InChIKeyFKEPWSUMVZTDDZ-UHFFFAOYSA-N
XLogP7.62
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one?
The IUPAC name of 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one (CID 58166519) is 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one.
What is the SMILES notation for 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one?
The canonical SMILES for 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one is CCOP(=O)(OCC)C(F)(F)CCOCCOc1ccc(CCc2cnc3c(N)nc4cc(CCC(C)=O)ccc4c3c2)c(C)c1.
What is the InChIKey of 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one?
The InChIKey is FKEPWSUMVZTDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N3O6P/c1-5-44-46(41,45-6-2)34(35,36)15-16-42-17-18-43-28-13-12-27(23(3)19-28)11-9-26-20-30-29-14-10-25(8-7-24(4)40)21-31(29)39-33(37)32(30)38-22-26/h10,12-14,19-22H,5-9,11,15-18H2,1-4H3,(H2,37,39).
What are the key properties of 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one?
4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one has a molecular weight of 657.69 g/mol, XLogP of 7.62, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one is sourced from PubChem (CID 58166519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).