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

C20H21N3O3 — CID 155542500

IUPAC(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C20H21N3O3/c24-19(21-14-7-3-1-4-8-14)17-11-16-12-23(13-18(17)26-16)20(25)22-15-9-5-2-6-10-15/h1-10,16-18H,11-13H2,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyNKDGMFLILJLZMX-BZSNNMDCSA-N
MW351.41 g/mol
LogP2.95
Rot. Bonds3

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

(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155542500) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155542500
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C20H21N3O3/c24-19(21-14-7-3-1-4-8-14)17-11-16-12-23(13-18(17)26-16)20(25)22-15-9-5-2-6-10-15/h1-10,16-18H,11-13H2,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyNKDGMFLILJLZMX-BZSNNMDCSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419351
(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155538932
(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-(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
(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155548825
(1S,5R,6S)-3-(benzenesulfonyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155552226

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155542500) is (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is O=C(Nc1ccccc1)[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is NKDGMFLILJLZMX-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(21-14-7-3-1-4-8-14)17-11-16-12-23(13-18(17)26-16)20(25)22-15-9-5-2-6-10-15/h1-10,16-18H,11-13H2,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1.
What are the key properties of (1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.95, 3 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,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155542500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).