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

C24H24N2O4 — CID 98768078

IUPAC(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C24H24N2O4/c1-29-18-9-7-17(8-10-18)25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)14-12-16-5-3-2-4-6-16/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19-,20+,21+,24+/m1/s1
InChIKeyIGFUJEZUANXSMD-XBJMDHIQSA-N
MW404.47 g/mol
LogP2.66
Rot. Bonds6

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

(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98768078) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID98768078
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C24H24N2O4/c1-29-18-9-7-17(8-10-18)25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)14-12-16-5-3-2-4-6-16/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19-,20+,21+,24+/m1/s1
InChIKeyIGFUJEZUANXSMD-XBJMDHIQSA-N
XLogP2.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

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Related Compounds

(1S,5S,6S,7S)-N-(3-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 23304159
(1R,5R,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98211348
(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98211350
(1S,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552014
(1S,5S,6R,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552013
methyl (1R,5S,6R,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1085850
(1S,5R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639783
(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 25427638
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551968
(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-[(2-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867321

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98768078) is (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc1.
What is the InChIKey of (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is IGFUJEZUANXSMD-XBJMDHIQSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-18-9-7-17(8-10-18)25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)14-12-16-5-3-2-4-6-16/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19-,20+,21+,24+/m1/s1.
What are the key properties of (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98768078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).