(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C23H22N2O5 — CID 176521291

IUPAC(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)C2C3C=C[C@@]4(CN(c5ccccc5)C(=O)C24)O3)cc1OC
InChIInChI=1S/C23H22N2O5/c1-28-16-9-8-14(12-18(16)29-2)24-21(26)19-17-10-11-23(30-17)13-25(22(27)20(19)23)15-6-4-3-5-7-15/h3-12,17,19-20H,13H2,1-2H3,(H,24,26)/t17?,19?,20?,23-/m0/s1
InChIKeyBFYQLGFQFJGJLZ-GBKVZBAFSA-N
MW406.44 g/mol
LogP2.63
Rot. Bonds5

About (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176521291) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID176521291
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)C2C3C=C[C@@]4(CN(c5ccccc5)C(=O)C24)O3)cc1OC
InChIInChI=1S/C23H22N2O5/c1-28-16-9-8-14(12-18(16)29-2)24-21(26)19-17-10-11-23(30-17)13-25(22(27)20(19)23)15-6-4-3-5-7-15/h3-12,17,19-20H,13H2,1-2H3,(H,24,26)/t17?,19?,20?,23-/m0/s1
InChIKeyBFYQLGFQFJGJLZ-GBKVZBAFSA-N
XLogP2.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,7S)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808827
(1R,5S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131665016
(1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980873
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861301
(1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41062281
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
3-(2-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 73401782
ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
ethyl 3-[[(1R,5R,6S,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 124577616
(1R,7R)-3-(3-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176525352
N-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924777

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 176521291) is (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(NC(=O)C2C3C=C[C@@]4(CN(c5ccccc5)C(=O)C24)O3)cc1OC.
What is the InChIKey of (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is BFYQLGFQFJGJLZ-GBKVZBAFSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-16-9-8-14(12-18(16)29-2)24-21(26)19-17-10-11-23(30-17)13-25(22(27)20(19)23)15-6-4-3-5-7-15/h3-12,17,19-20H,13H2,1-2H3,(H,24,26)/t17?,19?,20?,23-/m0/s1.
What are the key properties of (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176521291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).