2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline

C23H24F2N4O — CID 153319723

IUPAC2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline
SMILES[C-]#[N+]c1ccc2ncc3nc(C4CCCCC4(F)F)n(C4CCO[C@H](C)C4)c3c2c1
InChIInChI=1S/C23H24F2N4O/c1-14-11-16(8-10-30-14)29-21-17-12-15(26-2)6-7-19(17)27-13-20(21)28-22(29)18-5-3-4-9-23(18,24)25/h6-7,12-14,16,18H,3-5,8-11H2,1H3/t14-,16?,18?/m1/s1
InChIKeyWYTBJMJFYRWQGQ-MXWWQKGMSA-N
MW410.47 g/mol
LogP6.17
Rot. Bonds2

About 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline

2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline (PubChem CID 153319723) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline
PubChem CID153319723
Molecular FormulaC23H24F2N4O
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Name2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline
SMILES[C-]#[N+]c1ccc2ncc3nc(C4CCCCC4(F)F)n(C4CCO[C@H](C)C4)c3c2c1
InChIInChI=1S/C23H24F2N4O/c1-14-11-16(8-10-30-14)29-21-17-12-15(26-2)6-7-19(17)27-13-20(21)28-22(29)18-5-3-4-9-23(18,24)25/h6-7,12-14,16,18H,3-5,8-11H2,1H3/t14-,16?,18?/m1/s1
InChIKeyWYTBJMJFYRWQGQ-MXWWQKGMSA-N
XLogP6.17
TPSA44.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline with MolForge

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Related Compounds

8-(difluoromethyl)-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(2R)-oxolan-2-yl]imidazo[4,5-c]quinoline
CID 142423676
2-(3-fluoro-3-methylcyclobutyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 162679702
formic acid;8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(3-methylpyrazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 158120988
6-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 140778428
formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole
CID 161154707
2-cyclopropyl-4-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,3-oxazole;formic acid
CID 158622591
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide
CID 176873135
[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 146339314
1-[(2R)-2-methyloxan-4-yl]-2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 170389076
2-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetonitrile
CID 126666563
3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 140778496
2-hydrazinyl-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 176652177

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline?
The IUPAC name of 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline (CID 153319723) is 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline?
The canonical SMILES for 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline is [C-]#[N+]c1ccc2ncc3nc(C4CCCCC4(F)F)n(C4CCO[C@H](C)C4)c3c2c1.
What is the InChIKey of 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline?
The InChIKey is WYTBJMJFYRWQGQ-MXWWQKGMSA-N. The full InChI is InChI=1S/C23H24F2N4O/c1-14-11-16(8-10-30-14)29-21-17-12-15(26-2)6-7-19(17)27-13-20(21)28-22(29)18-5-3-4-9-23(18,24)25/h6-7,12-14,16,18H,3-5,8-11H2,1H3/t14-,16?,18?/m1/s1.
What are the key properties of 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline?
2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline has a molecular weight of 410.47 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclohexyl)-8-isocyano-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 153319723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).