cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium

C38H47F3N5O3+ — CID 164619687

IUPACcyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+](C)(C)C4CCCCC4)cc3F)c2n1
InChIInChI=1S/C38H46F3N5O3/c1-44(2)35-18-16-31-36(47)32(38(48)42-28-22-26(39)21-27(40)23-28)25-45(37(31)43-35)34-17-15-30(24-33(34)41)49-20-12-7-5-6-11-19-46(3,4)29-13-9-8-10-14-29/h15-18,21-25,29H,5-14,19-20H2,1-4H3/p+1
InChIKeyYOMCZZLXEJQXOA-UHFFFAOYSA-O
MW678.82 g/mol
LogP7.86
Rot. Bonds14

About cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium

cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium (PubChem CID 164619687) has the molecular formula C38H47F3N5O3+ and a molecular weight of 678.82 g/mol. Its IUPAC name is cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium.

Molecular Properties

Compound Namecyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium
PubChem CID164619687
Molecular FormulaC38H47F3N5O3+
Molecular Weight678.82 g/mol
Exact Mass678.36
IUPAC Namecyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+](C)(C)C4CCCCC4)cc3F)c2n1
InChIInChI=1S/C38H46F3N5O3/c1-44(2)35-18-16-31-36(47)32(38(48)42-28-22-26(39)21-27(40)23-28)25-45(37(31)43-35)34-17-15-30(24-33(34)41)49-20-12-7-5-6-11-19-46(3,4)29-13-9-8-10-14-29/h15-18,21-25,29H,5-14,19-20H2,1-4H3/p+1
InChIKeyYOMCZZLXEJQXOA-UHFFFAOYSA-O
XLogP7.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium?
The IUPAC name of cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium (CID 164619687) is cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium.
What is the SMILES notation for cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium?
The canonical SMILES for cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium is CN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+](C)(C)C4CCCCC4)cc3F)c2n1.
What is the InChIKey of cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium?
The InChIKey is YOMCZZLXEJQXOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46F3N5O3/c1-44(2)35-18-16-31-36(47)32(38(48)42-28-22-26(39)21-27(40)23-28)25-45(37(31)43-35)34-17-15-30(24-33(34)41)49-20-12-7-5-6-11-19-46(3,4)29-13-9-8-10-14-29/h15-18,21-25,29H,5-14,19-20H2,1-4H3/p+1.
What are the key properties of cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium?
cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium has a molecular weight of 678.82 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium is sourced from PubChem (CID 164619687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).