2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

C32H40F2N3O4P — CID 86651459

IUPAC2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(OCC)C(F)(F)CCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C32H40F2N3O4P/c1-5-40-42(38,41-6-2)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)
InChIKeyCBEYKRNDGUZQAH-UHFFFAOYSA-N
MW599.66 g/mol
LogP8.57
Rot. Bonds15

About 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 86651459) has the molecular formula C32H40F2N3O4P and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
PubChem CID86651459
Molecular FormulaC32H40F2N3O4P
Molecular Weight599.66 g/mol
Exact Mass599.27
IUPAC Name2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(OCC)C(F)(F)CCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C32H40F2N3O4P/c1-5-40-42(38,41-6-2)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)
InChIKeyCBEYKRNDGUZQAH-UHFFFAOYSA-N
XLogP8.57
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (CID 86651459) is 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is CCOP(=O)(OCC)C(F)(F)CCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1.
What is the InChIKey of 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The InChIKey is CBEYKRNDGUZQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N3O4P/c1-5-40-42(38,41-6-2)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 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 599.66 g/mol, XLogP of 8.57, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 86651459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).