4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline

C21H18ClF2N5O — CID 150281372

IUPAC4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline
SMILESCc1cnc(Cc2nc3c(Cl)nc4ccccc4c3n2C2CCOCC2(F)F)cn1
InChIInChI=1S/C21H18ClF2N5O/c1-12-9-26-13(10-25-12)8-17-28-18-19(14-4-2-3-5-15(14)27-20(18)22)29(17)16-6-7-30-11-21(16,23)24/h2-5,9-10,16H,6-8,11H2,1H3
InChIKeyGFQSQZYETJCDOZ-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.52
Rot. Bonds3

About 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline

4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline (PubChem CID 150281372) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline
PubChem CID150281372
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline
SMILESCc1cnc(Cc2nc3c(Cl)nc4ccccc4c3n2C2CCOCC2(F)F)cn1
InChIInChI=1S/C21H18ClF2N5O/c1-12-9-26-13(10-25-12)8-17-28-18-19(14-4-2-3-5-15(14)27-20(18)22)29(17)16-6-7-30-11-21(16,23)24/h2-5,9-10,16H,6-8,11H2,1H3
InChIKeyGFQSQZYETJCDOZ-UHFFFAOYSA-N
XLogP4.52
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
1-[4-chloro-2-(cyclopropyloxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 147313181
4-chloro-N,1-dimethylimidazo[4,5-c]quinolin-2-amine
CID 86227601
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline
CID 126666578
[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
4-(3,3-difluorooxan-4-yl)quinoline
CID 154031569
2-butyl-4-chloro-1-hydroxyimidazo[4,5-c]quinoline
CID 89216311
8-chloro-2-[(5-methylpyrazin-2-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
CID 142423913
8-chloro-1-(2,2-difluorocyclobutyl)-2-[(4-methyltriazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 126682226
N,2-dimethyl-N-[4-[(5-methylpyrazin-2-yl)methyl]phenyl]quinazolin-4-amine
CID 134186511
tert-butyl N-[[6-[(4-chloro-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]-5-oxaspiro[3.4]octan-2-yl]methyl]carbamate
CID 178085259
4-(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)butan-1-amine
CID 138457354

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline?
The IUPAC name of 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline (CID 150281372) is 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline?
The canonical SMILES for 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline is Cc1cnc(Cc2nc3c(Cl)nc4ccccc4c3n2C2CCOCC2(F)F)cn1.
What is the InChIKey of 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline?
The InChIKey is GFQSQZYETJCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-12-9-26-13(10-25-12)8-17-28-18-19(14-4-2-3-5-15(14)27-20(18)22)29(17)16-6-7-30-11-21(16,23)24/h2-5,9-10,16H,6-8,11H2,1H3.
What are the key properties of 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline?
4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline has a molecular weight of 429.86 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,3-difluorooxan-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 150281372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).