1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile

C21H20F2N4O2 — CID 142423705

IUPAC1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCOC1CC(c2nc3cnc4ccc(C#N)cc4c3n2C2CCOCC2(F)F)C1
InChIInChI=1S/C21H20F2N4O2/c1-28-14-7-13(8-14)20-26-17-10-25-16-3-2-12(9-24)6-15(16)19(17)27(20)18-4-5-29-11-21(18,22)23/h2-3,6,10,13-14,18H,4-5,7-8,11H2,1H3
InChIKeyFOXRYFWHSQYEDH-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.95
Rot. Bonds3

About 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile

1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 142423705) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID142423705
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCOC1CC(c2nc3cnc4ccc(C#N)cc4c3n2C2CCOCC2(F)F)C1
InChIInChI=1S/C21H20F2N4O2/c1-28-14-7-13(8-14)20-26-17-10-25-16-3-2-12(9-24)6-15(16)19(17)27(20)18-4-5-29-11-21(18,22)23/h2-3,6,10,13-14,18H,4-5,7-8,11H2,1H3
InChIKeyFOXRYFWHSQYEDH-UHFFFAOYSA-N
XLogP3.95
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile (CID 142423705) is 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile is COC1CC(c2nc3cnc4ccc(C#N)cc4c3n2C2CCOCC2(F)F)C1.
What is the InChIKey of 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is FOXRYFWHSQYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-28-14-7-13(8-14)20-26-17-10-25-16-3-2-12(9-24)6-15(16)19(17)27(20)18-4-5-29-11-21(18,22)23/h2-3,6,10,13-14,18H,4-5,7-8,11H2,1H3.
What are the key properties of 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile?
1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 398.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorooxan-4-yl)-2-(3-methoxycyclobutyl)imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 142423705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).