[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride

C20H24ClF2N3O3 — CID 171710794

IUPAC[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)N2CCc3oc(-c4cc(F)cc(F)c4)nc3C2)C[C@H]1N.Cl
InChIInChI=1S/C20H23F2N3O3.ClH/c1-27-17-3-2-11(8-15(17)23)20(26)25-5-4-18-16(10-25)24-19(28-18)12-6-13(21)9-14(22)7-12;/h6-7,9,11,15,17H,2-5,8,10,23H2,1H3;1H/t11-,15+,17+;/m0./s1
InChIKeyYOILVISXRMNQID-FYCRXMNZSA-N
MW427.88 g/mol
LogP3.07
Rot. Bonds3

About [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride

[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride (PubChem CID 171710794) has the molecular formula C20H24ClF2N3O3 and a molecular weight of 427.88 g/mol. Its IUPAC name is [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
PubChem CID171710794
Molecular FormulaC20H24ClF2N3O3
Molecular Weight427.88 g/mol
Exact Mass427.15
IUPAC Name[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)N2CCc3oc(-c4cc(F)cc(F)c4)nc3C2)C[C@H]1N.Cl
InChIInChI=1S/C20H23F2N3O3.ClH/c1-27-17-3-2-11(8-15(17)23)20(26)25-5-4-18-16(10-25)24-19(28-18)12-6-13(21)9-14(22)7-12;/h6-7,9,11,15,17H,2-5,8,10,23H2,1H3;1H/t11-,15+,17+;/m0./s1
InChIKeyYOILVISXRMNQID-FYCRXMNZSA-N
XLogP3.07
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170503658
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170506980
5-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]piperidin-2-one
CID 169410849
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-piperidin-2-ylmethanone;hydrochloride
CID 171711570
(2S)-2-amino-1-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-methylbutan-1-one;hydrochloride
CID 171712383
cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate
CID 170509621
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502315
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 170511487
1-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 169417933
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504699
(5R)-5-[2-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl]pyrrolidin-2-one
CID 170509420
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(3-methyloxetan-3-yl)methanone
CID 170503538

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The IUPAC name of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride (CID 171710794) is [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The canonical SMILES for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride is CO[C@@H]1CC[C@H](C(=O)N2CCc3oc(-c4cc(F)cc(F)c4)nc3C2)C[C@H]1N.Cl.
What is the InChIKey of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The InChIKey is YOILVISXRMNQID-FYCRXMNZSA-N. The full InChI is InChI=1S/C20H23F2N3O3.ClH/c1-27-17-3-2-11(8-15(17)23)20(26)25-5-4-18-16(10-25)24-19(28-18)12-6-13(21)9-14(22)7-12;/h6-7,9,11,15,17H,2-5,8,10,23H2,1H3;1H/t11-,15+,17+;/m0./s1.
What are the key properties of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride has a molecular weight of 427.88 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride is sourced from PubChem (CID 171710794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).