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

C18H22FN3O4 — CID 155538932

IUPAC(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@H](C1)O2
InChIInChI=1S/C18H22FN3O4/c19-12-1-3-13(4-2-12)20-18(24)22-10-14-9-15(16(11-22)26-14)17(23)21-5-7-25-8-6-21/h1-4,14-16H,5-11H2,(H,20,24)/t14-,15-,16-/m0/s1
InChIKeyLNZUTWMDVIKNHF-JYJNAYRXSA-N
MW363.39 g/mol
LogP1.31
Rot. Bonds2

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

(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 155538932) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID155538932
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@H](C1)O2
InChIInChI=1S/C18H22FN3O4/c19-12-1-3-13(4-2-12)20-18(24)22-10-14-9-15(16(11-22)26-14)17(23)21-5-7-25-8-6-21/h1-4,14-16H,5-11H2,(H,20,24)/t14-,15-,16-/m0/s1
InChIKeyLNZUTWMDVIKNHF-JYJNAYRXSA-N
XLogP1.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Fluorophenyl)-3-[3-(morpholin-4-YL)-3-oxopropyl]piperidine-1-carboxamide
CID 53138078
N-(3-Fluorophenyl)-3-[3-(morpholin-4-YL)-3-oxopropyl]piperidine-1-carboxamide
CID 53138139
N-(3-fluorophenyl)-4-(piperidinocarbonyl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 87054529
(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155540642
(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155542500
(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155543501
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155544220
(1S,5R,6S)-3-(dimethylsulfamoyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544966
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545835
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547571

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 155538932) is (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is O=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is LNZUTWMDVIKNHF-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H22FN3O4/c19-12-1-3-13(4-2-12)20-18(24)22-10-14-9-15(16(11-22)26-14)17(23)21-5-7-25-8-6-21/h1-4,14-16H,5-11H2,(H,20,24)/t14-,15-,16-/m0/s1.
What are the key properties of (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 155538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).