(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane

C17H20FN3O2S — CID 98812368

IUPAC(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCc1nc(CN2CCO[C@H]3CC[C@H]2[C@H]3Oc2ncccc2F)cs1
InChIInChI=1S/C17H20FN3O2S/c1-11-20-12(10-24-11)9-21-7-8-22-15-5-4-14(21)16(15)23-17-13(18)3-2-6-19-17/h2-3,6,10,14-16H,4-5,7-9H2,1H3/t14-,15-,16+/m0/s1
InChIKeyKKFOUDLPQPRECI-HRCADAONSA-N
MW349.43 g/mol
LogP2.80
Rot. Bonds4

About (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane

(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 98812368) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID98812368
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCc1nc(CN2CCO[C@H]3CC[C@H]2[C@H]3Oc2ncccc2F)cs1
InChIInChI=1S/C17H20FN3O2S/c1-11-20-12(10-24-11)9-21-7-8-22-15-5-4-14(21)16(15)23-17-13(18)3-2-6-19-17/h2-3,6,10,14-16H,4-5,7-9H2,1H3/t14-,15-,16+/m0/s1
InChIKeyKKFOUDLPQPRECI-HRCADAONSA-N
XLogP2.80
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Launch Full Analysis

Related Compounds

9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828562
9-[(3-fluoro-2-pyridinyl)oxy]-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131641159
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124784027
(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795508
[(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(5-methylfuran-2-yl)methanone
CID 98812428
[(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(1,3-thiazol-4-yl)methanone
CID 124554497
5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155827318
[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(furan-3-yl)methanone
CID 131647886
(4aR,7S,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809258
1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155824886
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365961

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane (CID 98812368) is (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane is Cc1nc(CN2CCO[C@H]3CC[C@H]2[C@H]3Oc2ncccc2F)cs1.
What is the InChIKey of (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is KKFOUDLPQPRECI-HRCADAONSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-11-20-12(10-24-11)9-21-7-8-22-15-5-4-14(21)16(15)23-17-13(18)3-2-6-19-17/h2-3,6,10,14-16H,4-5,7-9H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 349.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 98812368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).