N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine

C24H18F3N3O3S — CID 168873971

IUPACN-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine
SMILESCOc1cc2ncc([N+](=O)[O-])c(NCc3c(F)cc(SCc4ccccc4)cc3F)c2cc1F
InChIInChI=1S/C24H18F3N3O3S/c1-33-23-10-21-16(9-20(23)27)24(22(12-28-21)30(31)32)29-11-17-18(25)7-15(8-19(17)26)34-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,28,29)
InChIKeyIUZSEJZGMWAAIZ-UHFFFAOYSA-N
MW485.49 g/mol
LogP6.47
Rot. Bonds8

About N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine

N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine (PubChem CID 168873971) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine
PubChem CID168873971
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC NameN-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine
SMILESCOc1cc2ncc([N+](=O)[O-])c(NCc3c(F)cc(SCc4ccccc4)cc3F)c2cc1F
InChIInChI=1S/C24H18F3N3O3S/c1-33-23-10-21-16(9-20(23)27)24(22(12-28-21)30(31)32)29-11-17-18(25)7-15(8-19(17)26)34-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,28,29)
InChIKeyIUZSEJZGMWAAIZ-UHFFFAOYSA-N
XLogP6.47
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-bromo-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]methanol
CID 168873905
7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
CID 155514346
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
N-[[4-(methoxymethoxy)-3-methylphenyl]methyl]-3-nitroquinolin-4-amine
CID 150249163
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
CID 122589387
7-(2-chloroethoxy)-N-(2-chlorophenyl)-6-methoxy-3-nitroquinolin-4-amine
CID 175295327
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
CID 174160363
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine?
The IUPAC name of N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine (CID 168873971) is N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine.
What is the SMILES notation for N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine?
The canonical SMILES for N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine is COc1cc2ncc([N+](=O)[O-])c(NCc3c(F)cc(SCc4ccccc4)cc3F)c2cc1F.
What is the InChIKey of N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine?
The InChIKey is IUZSEJZGMWAAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c1-33-23-10-21-16(9-20(23)27)24(22(12-28-21)30(31)32)29-11-17-18(25)7-15(8-19(17)26)34-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,28,29).
What are the key properties of N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine?
N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine has a molecular weight of 485.49 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine is sourced from PubChem (CID 168873971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).