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

C15H18FN3O3 — CID 155545835

IUPAC(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2
InChIInChI=1S/C15H18FN3O3/c1-17-14(20)12-6-11-7-19(8-13(12)22-11)15(21)18-10-4-2-9(16)3-5-10/h2-5,11-13H,6-8H2,1H3,(H,17,20)(H,18,21)/t11-,12-,13-/m0/s1
InChIKeyYZPGPVSLJSVMSZ-AVGNSLFASA-N
MW307.32 g/mol
LogP1.19
Rot. Bonds2

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

(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155545835) has the molecular formula C15H18FN3O3 and a molecular weight of 307.32 g/mol. Its IUPAC name is (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155545835
Molecular FormulaC15H18FN3O3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2
InChIInChI=1S/C15H18FN3O3/c1-17-14(20)12-6-11-7-19(8-13(12)22-11)15(21)18-10-4-2-9(16)3-5-10/h2-5,11-13H,6-8H2,1H3,(H,17,20)(H,18,21)/t11-,12-,13-/m0/s1
InChIKeyYZPGPVSLJSVMSZ-AVGNSLFASA-N
XLogP1.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155545835) is (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CNC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is YZPGPVSLJSVMSZ-AVGNSLFASA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-17-14(20)12-6-11-7-19(8-13(12)22-11)15(21)18-10-4-2-9(16)3-5-10/h2-5,11-13H,6-8H2,1H3,(H,17,20)(H,18,21)/t11-,12-,13-/m0/s1.
What are the key properties of (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 307.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155545835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).