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

C23H24F2N4O — CID 142423726

IUPAC2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESC[C@@H]1CC(n2c(C3CCCCC3(F)F)nc3cnc4ccc(C#N)cc4c32)CCO1
InChIInChI=1S/C23H24F2N4O/c1-14-10-16(7-9-30-14)29-21-17-11-15(12-26)5-6-19(17)27-13-20(21)28-22(29)18-4-2-3-8-23(18,24)25/h5-6,11,13-14,16,18H,2-4,7-10H2,1H3/t14-,16?,18?/m1/s1
InChIKeyXRZBLRUJMLRILL-MXWWQKGMSA-N
MW410.47 g/mol
LogP5.49
Rot. Bonds2

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

2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 142423726) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID142423726
Molecular FormulaC23H24F2N4O
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Name2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESC[C@@H]1CC(n2c(C3CCCCC3(F)F)nc3cnc4ccc(C#N)cc4c32)CCO1
InChIInChI=1S/C23H24F2N4O/c1-14-10-16(7-9-30-14)29-21-17-11-15(12-26)5-6-19(17)27-13-20(21)28-22(29)18-4-2-3-8-23(18,24)25/h5-6,11,13-14,16,18H,2-4,7-10H2,1H3/t14-,16?,18?/m1/s1
InChIKeyXRZBLRUJMLRILL-MXWWQKGMSA-N
XLogP5.49
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile (CID 142423726) is 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile is C[C@@H]1CC(n2c(C3CCCCC3(F)F)nc3cnc4ccc(C#N)cc4c32)CCO1.
What is the InChIKey of 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is XRZBLRUJMLRILL-MXWWQKGMSA-N. The full InChI is InChI=1S/C23H24F2N4O/c1-14-10-16(7-9-30-14)29-21-17-11-15(12-26)5-6-19(17)27-13-20(21)28-22(29)18-4-2-3-8-23(18,24)25/h5-6,11,13-14,16,18H,2-4,7-10H2,1H3/t14-,16?,18?/m1/s1.
What are the key properties of 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 410.47 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclohexyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 142423726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).