cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium

C39H50F2N5O3+ — CID 164627003

IUPACcyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium
SMILESCc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+](C)(C)C1CCCCC1
InChIInChI=1S/C39H49F2N5O3/c1-27-16-17-31(25-35(27)49-21-13-8-6-7-12-20-46(4,5)32-14-10-9-11-15-32)45-26-34(39(48)42-30-23-28(40)22-29(41)24-30)37(47)33-18-19-36(44(2)3)43-38(33)45/h16-19,22-26,32H,6-15,20-21H2,1-5H3/p+1
InChIKeyFPQDVEHONWQMPV-UHFFFAOYSA-O
MW674.86 g/mol
LogP8.03
Rot. Bonds14

About cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium

cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium (PubChem CID 164627003) has the molecular formula C39H50F2N5O3+ and a molecular weight of 674.86 g/mol. Its IUPAC name is cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium.

Molecular Properties

Compound Namecyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium
PubChem CID164627003
Molecular FormulaC39H50F2N5O3+
Molecular Weight674.86 g/mol
Exact Mass674.39
IUPAC Namecyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium
SMILESCc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+](C)(C)C1CCCCC1
InChIInChI=1S/C39H49F2N5O3/c1-27-16-17-31(25-35(27)49-21-13-8-6-7-12-20-46(4,5)32-14-10-9-11-15-32)45-26-34(39(48)42-30-23-28(40)22-29(41)24-30)37(47)33-18-19-36(44(2)3)43-38(33)45/h16-19,22-26,32H,6-15,20-21H2,1-5H3/p+1
InChIKeyFPQDVEHONWQMPV-UHFFFAOYSA-O
XLogP8.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 58.03
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-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium?
The IUPAC name of cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium (CID 164627003) is cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium.
What is the SMILES notation for cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium?
The canonical SMILES for cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium is Cc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+](C)(C)C1CCCCC1.
What is the InChIKey of cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium?
The InChIKey is FPQDVEHONWQMPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H49F2N5O3/c1-27-16-17-31(25-35(27)49-21-13-8-6-7-12-20-46(4,5)32-14-10-9-11-15-32)45-26-34(39(48)42-30-23-28(40)22-29(41)24-30)37(47)33-18-19-36(44(2)3)43-38(33)45/h16-19,22-26,32H,6-15,20-21H2,1-5H3/p+1.
What are the key properties of cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium?
cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium has a molecular weight of 674.86 g/mol, XLogP of 8.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium is sourced from PubChem (CID 164627003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).