(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C21H21N3O6 — CID 56951767

IUPAC(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cc(NC(=O)C2C3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@@H]2O4)cc(OC)c1
InChIInChI=1S/C21H21N3O6/c1-11-6-16(23-30-11)24-10-21-5-4-15(29-21)17(18(21)20(24)26)19(25)22-12-7-13(27-2)9-14(8-12)28-3/h4-9,15,17-18H,10H2,1-3H3,(H,22,25)/t15-,17?,18?,21-/m0/s1
InChIKeyBMATZUODZZVNQW-NSUOALMASA-N
MW411.41 g/mol
LogP1.93
Rot. Bonds5

About (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 56951767) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID56951767
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cc(NC(=O)C2C3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@@H]2O4)cc(OC)c1
InChIInChI=1S/C21H21N3O6/c1-11-6-16(23-30-11)24-10-21-5-4-15(29-21)17(18(21)20(24)26)19(25)22-12-7-13(27-2)9-14(8-12)28-3/h4-9,15,17-18H,10H2,1-3H3,(H,22,25)/t15-,17?,18?,21-/m0/s1
InChIKeyBMATZUODZZVNQW-NSUOALMASA-N
XLogP1.93
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 56951767) is (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cc(NC(=O)C2C3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@@H]2O4)cc(OC)c1.
What is the InChIKey of (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is BMATZUODZZVNQW-NSUOALMASA-N. The full InChI is InChI=1S/C21H21N3O6/c1-11-6-16(23-30-11)24-10-21-5-4-15(29-21)17(18(21)20(24)26)19(25)22-12-7-13(27-2)9-14(8-12)28-3/h4-9,15,17-18H,10H2,1-3H3,(H,22,25)/t15-,17?,18?,21-/m0/s1.
What are the key properties of (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 56951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).