[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium

C20H22ClF2N6O2+ — CID 142423787

IUPAC[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium
SMILES[H]/N=N/C(=C\[NH2+]Cc1nc2cnc3ccc(Cl)cc3c2n1C1CCOCC1(F)F)COC
InChIInChI=1S/C20H21ClF2N6O2/c1-30-10-13(28-24)7-25-9-18-27-16-8-26-15-3-2-12(21)6-14(15)19(16)29(18)17-4-5-31-11-20(17,22)23/h2-3,6-8,17,24-25H,4-5,9-11H2,1H3/p+1/b13-7-,28-24+
InChIKeyFELDHXHZPSHBSC-XDDNPYICSA-O
MW451.89 g/mol
LogP3.42
Rot. Bonds7

About [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium

[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium (PubChem CID 142423787) has the molecular formula C20H22ClF2N6O2+ and a molecular weight of 451.89 g/mol. Its IUPAC name is [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium.

Molecular Properties

Compound Name[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium
PubChem CID142423787
Molecular FormulaC20H22ClF2N6O2+
Molecular Weight451.89 g/mol
Exact Mass451.15
IUPAC Name[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium
SMILES[H]/N=N/C(=C\[NH2+]Cc1nc2cnc3ccc(Cl)cc3c2n1C1CCOCC1(F)F)COC
InChIInChI=1S/C20H21ClF2N6O2/c1-30-10-13(28-24)7-25-9-18-27-16-8-26-15-3-2-12(21)6-14(15)19(16)29(18)17-4-5-31-11-20(17,22)23/h2-3,6-8,17,24-25H,4-5,9-11H2,1H3/p+1/b13-7-,28-24+
InChIKeyFELDHXHZPSHBSC-XDDNPYICSA-O
XLogP3.42
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium with MolForge

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Related Compounds

[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium
CID 142423963
3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
CID 142423810
8-chloro-1-(2,2-difluorocyclobutyl)-2-[(4-methyltriazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 126682226
N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide
CID 142423877
8-chloro-1-[(2R)-2-methyloxan-4-yl]-2-[(5-methyl-2-pyridinyl)methyl]imidazo[4,5-c]quinoline
CID 126712298
2-[(2R,4S)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
CID 142423799
[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 146339314
2-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetonitrile
CID 126666563
[(2S)-4-[8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 126712399
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trideuteriomethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
CID 154031581
8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
CID 146316751
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline
CID 126666578

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium?
The IUPAC name of [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium (CID 142423787) is [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium.
What is the SMILES notation for [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium?
The canonical SMILES for [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium is [H]/N=N/C(=C\[NH2+]Cc1nc2cnc3ccc(Cl)cc3c2n1C1CCOCC1(F)F)COC.
What is the InChIKey of [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium?
The InChIKey is FELDHXHZPSHBSC-XDDNPYICSA-O. The full InChI is InChI=1S/C20H21ClF2N6O2/c1-30-10-13(28-24)7-25-9-18-27-16-8-26-15-3-2-12(21)6-14(15)19(16)29(18)17-4-5-31-11-20(17,22)23/h2-3,6-8,17,24-25H,4-5,9-11H2,1H3/p+1/b13-7-,28-24+.
What are the key properties of [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium?
[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium has a molecular weight of 451.89 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium is sourced from PubChem (CID 142423787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).