[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium

C19H21ClF2N7+ — CID 142423963

IUPAC[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium
SMILES[H]/N=N/C(C)=C\[NH2+]Cc1nc2cnc3ccc(Cl)cc3c2n1C1CN(C)CC1(F)F
InChIInChI=1S/C19H20ClF2N7/c1-11(27-23)6-24-8-17-26-15-7-25-14-4-3-12(20)5-13(14)18(15)29(17)16-9-28(2)10-19(16,21)22/h3-7,16,23-24H,8-10H2,1-2H3/p+1/b11-6-,27-23+
InChIKeyLEGVILRSRCHRHB-DNIHMRGQSA-O
MW420.88 g/mol
LogP3.32
Rot. Bonds5

About [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium

[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium (PubChem CID 142423963) has the molecular formula C19H21ClF2N7+ and a molecular weight of 420.88 g/mol. Its IUPAC name is [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium.

Molecular Properties

Compound Name[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium
PubChem CID142423963
Molecular FormulaC19H21ClF2N7+
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Name[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium
SMILES[H]/N=N/C(C)=C\[NH2+]Cc1nc2cnc3ccc(Cl)cc3c2n1C1CN(C)CC1(F)F
InChIInChI=1S/C19H20ClF2N7/c1-11(27-23)6-24-8-17-26-15-7-25-14-4-3-12(20)5-13(14)18(15)29(17)16-9-28(2)10-19(16,21)22/h3-7,16,23-24H,8-10H2,1-2H3/p+1/b11-6-,27-23+
InChIKeyLEGVILRSRCHRHB-DNIHMRGQSA-O
XLogP3.32
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium
CID 142423787
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
8-chloro-2-[(5-methylpyrazin-2-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
CID 142423913
[3-(3,3-difluoro-1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 71229550
[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 146339314
8-chloro-2-(1,2-dihydropyrazin-5-ylmethyl)-1-methylimidazo[4,5-c]quinoline;ethane;hexane
CID 145275425
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-1-[(2R)-2-methyloxan-4-yl]-2-[(5-methyl-2-pyridinyl)methyl]imidazo[4,5-c]quinoline
CID 126712298
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

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium?
The IUPAC name of [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) is [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium.
What is the SMILES notation for [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium?
The canonical SMILES for [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium is [H]/N=N/C(C)=C\[NH2+]Cc1nc2cnc3ccc(Cl)cc3c2n1C1CN(C)CC1(F)F.
What is the InChIKey of [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium?
The InChIKey is LEGVILRSRCHRHB-DNIHMRGQSA-O. The full InChI is InChI=1S/C19H20ClF2N7/c1-11(27-23)6-24-8-17-26-15-7-25-14-4-3-12(20)5-13(14)18(15)29(17)16-9-28(2)10-19(16,21)22/h3-7,16,23-24H,8-10H2,1-2H3/p+1/b11-6-,27-23+.
What are the key properties of [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium?
[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium has a molecular weight of 420.88 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium is sourced from PubChem (CID 142423963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).