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

C20H19N3O5 — CID 176542531

IUPAC(1R,7R)-N-(4-methoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)C2C3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C20H19N3O5/c1-11-9-15(22-28-11)23-10-20-8-7-14(27-20)16(17(20)19(23)25)18(24)21-12-3-5-13(26-2)6-4-12/h3-9,14,16-17H,10H2,1-2H3,(H,21,24)/t14-,16?,17?,20+/m1/s1
InChIKeyXSYIJDVXPUMPMA-BQMLFPOSSA-N
MW381.39 g/mol
LogP1.92
Rot. Bonds4

About (1R,7R)-N-(4-methoxyphenyl)-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,7R)-N-(4-methoxyphenyl)-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 176542531) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (1R,7R)-N-(4-methoxyphenyl)-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,7R)-N-(4-methoxyphenyl)-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 CID176542531
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(1R,7R)-N-(4-methoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)C2C3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C20H19N3O5/c1-11-9-15(22-28-11)23-10-20-8-7-14(27-20)16(17(20)19(23)25)18(24)21-12-3-5-13(26-2)6-4-12/h3-9,14,16-17H,10H2,1-2H3,(H,21,24)/t14-,16?,17?,20+/m1/s1
InChIKeyXSYIJDVXPUMPMA-BQMLFPOSSA-N
XLogP1.92
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,5S,6R,7R)-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 98198910
(1R,5R,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038094
3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924743
(1S,7S)-N-[2-(4-methoxyphenyl)ethyl]-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 154808254
(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-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 98715255
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-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 41024812
(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
(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
(1R,5R,6R,7R)-N-(3-fluorophenyl)-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 99988933
(1R,7R)-N-(3-fluorophenyl)-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 131667030
(1S,5S,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-N-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41008658

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-N-(4-methoxyphenyl)-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,7R)-N-(4-methoxyphenyl)-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 176542531) is (1R,7R)-N-(4-methoxyphenyl)-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,7R)-N-(4-methoxyphenyl)-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,7R)-N-(4-methoxyphenyl)-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 COc1ccc(NC(=O)C2C3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@H]2O4)cc1.
What is the InChIKey of (1R,7R)-N-(4-methoxyphenyl)-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 XSYIJDVXPUMPMA-BQMLFPOSSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-11-9-15(22-28-11)23-10-20-8-7-14(27-20)16(17(20)19(23)25)18(24)21-12-3-5-13(26-2)6-4-12/h3-9,14,16-17H,10H2,1-2H3,(H,21,24)/t14-,16?,17?,20+/m1/s1.
What are the key properties of (1R,7R)-N-(4-methoxyphenyl)-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,7R)-N-(4-methoxyphenyl)-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 381.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-N-(4-methoxyphenyl)-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 176542531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).