6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile

C18H17F2N3O2 — CID 100627553

IUPAC6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1NC[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H17F2N3O2/c19-18(20)25-13-1-3-15-14(6-13)17(11(7-21)9-22-15)23-8-10-5-12-2-4-16(10)24-12/h1,3,6,9-10,12,16,18H,2,4-5,8H2,(H,22,23)/t10-,12+,16+/m0/s1
InChIKeyNCNKTCCQMAUXTE-KANYHAFZSA-N
MW345.35 g/mol
LogP3.69
Rot. Bonds5

About 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile

6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile (PubChem CID 100627553) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
PubChem CID100627553
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1NC[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H17F2N3O2/c19-18(20)25-13-1-3-15-14(6-13)17(11(7-21)9-22-15)23-8-10-5-12-2-4-16(10)24-12/h1,3,6,9-10,12,16,18H,2,4-5,8H2,(H,22,23)/t10-,12+,16+/m0/s1
InChIKeyNCNKTCCQMAUXTE-KANYHAFZSA-N
XLogP3.69
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile with MolForge

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Related Compounds

4-[(1-cyclopentylpyrazol-3-yl)methylamino]-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133386076
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122060998
6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 133294101
6-(difluoromethoxy)-4-(6-oxaspiro[4.5]decan-9-ylamino)quinoline-3-carbonitrile
CID 133377746
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
CID 133434055
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 60567884
1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
6-(difluoromethoxy)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 133288080
6-chloro-4-[(2-phenyloxolan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133353488
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
6-(difluoromethoxy)-4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]quinoline-3-carbonitrile
CID 133437583

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile (CID 100627553) is 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccc(OC(F)F)cc2c1NC[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile?
The InChIKey is NCNKTCCQMAUXTE-KANYHAFZSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c19-18(20)25-13-1-3-15-14(6-13)17(11(7-21)9-22-15)23-8-10-5-12-2-4-16(10)24-12/h1,3,6,9-10,12,16,18H,2,4-5,8H2,(H,22,23)/t10-,12+,16+/m0/s1.
What are the key properties of 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile?
6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile has a molecular weight of 345.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 100627553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).