[(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

C19H21F2N3O3 — CID 170503658

IUPAC[(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
SMILESN[C@H]1CC[C@H](C(=O)N2CCc3oc(-c4cc(F)cc(F)c4)nc3C2)C[C@@H]1O
InChIInChI=1S/C19H21F2N3O3/c20-12-5-11(6-13(21)8-12)18-23-15-9-24(4-3-17(15)27-18)19(26)10-1-2-14(22)16(25)7-10/h5-6,8,10,14,16,25H,1-4,7,9,22H2/t10-,14-,16-/m0/s1
InChIKeyFFLNINKFEDQXIZ-FSBGKCOPSA-N
MW377.39 g/mol
LogP1.99
Rot. Bonds2

About [(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

[(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 (PubChem CID 170503658) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170503658
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name[(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
SMILESN[C@H]1CC[C@H](C(=O)N2CCc3oc(-c4cc(F)cc(F)c4)nc3C2)C[C@@H]1O
InChIInChI=1S/C19H21F2N3O3/c20-12-5-11(6-13(21)8-12)18-23-15-9-24(4-3-17(15)27-18)19(26)10-1-2-14(22)16(25)7-10/h5-6,8,10,14,16,25H,1-4,7,9,22H2/t10-,14-,16-/m0/s1
InChIKeyFFLNINKFEDQXIZ-FSBGKCOPSA-N
XLogP1.99
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
5-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]piperidin-2-one
CID 169410849
[(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
[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-piperidin-2-ylmethanone;hydrochloride
CID 171711570
[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
(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
(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,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502315
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N[C@H]1CC[C@H](C(=O)N2CCc3oc(-c4cc(F)cc(F)c4)nc3C2)C[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is FFLNINKFEDQXIZ-FSBGKCOPSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-12-5-11(6-13(21)8-12)18-23-15-9-24(4-3-17(15)27-18)19(26)10-1-2-14(22)16(25)7-10/h5-6,8,10,14,16,25H,1-4,7,9,22H2/t10-,14-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 377.39 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170503658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).