8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane

C19H19ClF2N6O — CID 163635609

IUPAC8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane
SMILESC.FC1(F)COCCC1n1c(Cn2cncn2)nc2cnc3ccc(Cl)cc3c21
InChIInChI=1S/C18H15ClF2N6O.CH4/c19-11-1-2-13-12(5-11)17-14(6-23-13)25-16(7-26-10-22-9-24-26)27(17)15-3-4-28-8-18(15,20)21;/h1-2,5-6,9-10,15H,3-4,7-8H2;1H4
InChIKeyHZVIBYZWZAMRIS-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.11
Rot. Bonds3

About 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane

8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane (PubChem CID 163635609) has the molecular formula C19H19ClF2N6O and a molecular weight of 420.85 g/mol. Its IUPAC name is 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane.

Molecular Properties

Compound Name8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane
PubChem CID163635609
Molecular FormulaC19H19ClF2N6O
Molecular Weight420.85 g/mol
Exact Mass420.13
IUPAC Name8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane
SMILESC.FC1(F)COCCC1n1c(Cn2cncn2)nc2cnc3ccc(Cl)cc3c21
InChIInChI=1S/C18H15ClF2N6O.CH4/c19-11-1-2-13-12(5-11)17-14(6-23-13)25-16(7-26-10-22-9-24-26)27(17)15-3-4-28-8-18(15,20)21;/h1-2,5-6,9-10,15H,3-4,7-8H2;1H4
InChIKeyHZVIBYZWZAMRIS-UHFFFAOYSA-N
XLogP4.11
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane?
The IUPAC name of 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane (CID 163635609) is 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane.
What is the SMILES notation for 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane?
The canonical SMILES for 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane is C.FC1(F)COCCC1n1c(Cn2cncn2)nc2cnc3ccc(Cl)cc3c21.
What is the InChIKey of 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane?
The InChIKey is HZVIBYZWZAMRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N6O.CH4/c19-11-1-2-13-12(5-11)17-14(6-23-13)25-16(7-26-10-22-9-24-26)27(17)15-3-4-28-8-18(15,20)21;/h1-2,5-6,9-10,15H,3-4,7-8H2;1H4.
What are the key properties of 8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane?
8-chloro-1-(3,3-difluorooxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane has a molecular weight of 420.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 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)-2-(1,2,4-triazol-1-ylmethyl)imidazo[4,5-c]quinoline;methane is sourced from PubChem (CID 163635609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).