(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

C17H20ClF2N3O2 — CID 171712383

IUPAC(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
SMILESCC(C)[C@H](N)C(=O)N1CCc2oc(-c3cc(F)cc(F)c3)nc2C1.Cl
InChIInChI=1S/C17H19F2N3O2.ClH/c1-9(2)15(20)17(23)22-4-3-14-13(8-22)21-16(24-14)10-5-11(18)7-12(19)6-10;/h5-7,9,15H,3-4,8,20H2,1-2H3;1H/t15-;/m0./s1
InChIKeyUPJJADOLGIJGRY-RSAXXLAASA-N
MW371.82 g/mol
LogP2.91
Rot. Bonds3

About (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

(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 (PubChem CID 171712383) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171712383
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name(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
SMILESCC(C)[C@H](N)C(=O)N1CCc2oc(-c3cc(F)cc(F)c3)nc2C1.Cl
InChIInChI=1S/C17H19F2N3O2.ClH/c1-9(2)15(20)17(23)22-4-3-14-13(8-22)21-16(24-14)10-5-11(18)7-12(19)6-10;/h5-7,9,15H,3-4,8,20H2,1-2H3;1H/t15-;/m0./s1
InChIKeyUPJJADOLGIJGRY-RSAXXLAASA-N
XLogP2.91
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(3-methyloxetan-3-yl)methanone
CID 170503538
[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
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2-methyloxolan-2-yl)methanone
CID 169417311
(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
[(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
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-piperidin-2-ylmethanone;hydrochloride
CID 171711570
4-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1-methylpyridin-2-one
CID 170509508
[(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
1-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-(oxan-3-yl)ethanone
CID 170507325
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
CID 170502741
5-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]piperidin-2-one
CID 169410849

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](N)C(=O)N1CCc2oc(-c3cc(F)cc(F)c3)nc2C1.Cl.
What is the InChIKey of (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?
The InChIKey is UPJJADOLGIJGRY-RSAXXLAASA-N. The full InChI is InChI=1S/C17H19F2N3O2.ClH/c1-9(2)15(20)17(23)22-4-3-14-13(8-22)21-16(24-14)10-5-11(18)7-12(19)6-10;/h5-7,9,15H,3-4,8,20H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 371.82 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171712383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).