(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C19H20FN3O2 — CID 133142629

IUPAC(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]1O2
InChIInChI=1S/C19H20FN3O2/c20-14-5-3-13(4-6-14)10-23-11-16-8-17(18(12-23)25-16)19(24)22-15-2-1-7-21-9-15/h1-7,9,16-18H,8,10-12H2,(H,22,24)/t16-,17+,18-/m0/s1
InChIKeyWABPRDUHIJULTB-KSZLIROESA-N
MW341.39 g/mol
LogP2.45
Rot. Bonds4

About (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133142629) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133142629
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]1O2
InChIInChI=1S/C19H20FN3O2/c20-14-5-3-13(4-6-14)10-23-11-16-8-17(18(12-23)25-16)19(24)22-15-2-1-7-21-9-15/h1-7,9,16-18H,8,10-12H2,(H,22,24)/t16-,17+,18-/m0/s1
InChIKeyWABPRDUHIJULTB-KSZLIROESA-N
XLogP2.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155900958
(1R,5S,6R)-3-ethyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124830701
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133144254
(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141739
(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780019
(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 40921983
(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155510427
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 136512014
N,N-dimethyl-3-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131652663
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133142629) is (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(Nc1cccnc1)[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is WABPRDUHIJULTB-KSZLIROESA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-14-5-3-13(4-6-14)10-23-11-16-8-17(18(12-23)25-16)19(24)22-15-2-1-7-21-9-15/h1-7,9,16-18H,8,10-12H2,(H,22,24)/t16-,17+,18-/m0/s1.
What are the key properties of (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133142629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).