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

C24H22N2O5 — CID 41008962

IUPACethyl 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
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@@H]24)O3)c1
InChIInChI=1S/C24H22N2O5/c1-2-30-23(29)15-7-6-8-16(13-15)25-21(27)19-18-11-12-24(31-18)14-26(22(28)20(19)24)17-9-4-3-5-10-17/h3-13,18-20H,2,14H2,1H3,(H,25,27)/t18-,19+,20-,24-/m1/s1
InChIKeyFMOSKVRWQNXMOL-ZBNTXBBCSA-N
MW418.45 g/mol
LogP2.79
Rot. Bonds5

About 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

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 (PubChem CID 41008962) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID41008962
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@@H]24)O3)c1
InChIInChI=1S/C24H22N2O5/c1-2-30-23(29)15-7-6-8-16(13-15)25-21(27)19-18-11-12-24(31-18)14-26(22(28)20(19)24)17-9-4-3-5-10-17/h3-13,18-20H,2,14H2,1H3,(H,25,27)/t18-,19+,20-,24-/m1/s1
InChIKeyFMOSKVRWQNXMOL-ZBNTXBBCSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 176527464
(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
ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 129382484
(1S,5R,6S,7R)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7082307
(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309602
(1S,5R,6R,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309600
ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163074797
ethyl 2-[6-[(3-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 20854766
(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
(1R,2S,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@@H]24)O3)c1.
What is the InChIKey of 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?
The InChIKey is FMOSKVRWQNXMOL-ZBNTXBBCSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-2-30-23(29)15-7-6-8-16(13-15)25-21(27)19-18-11-12-24(31-18)14-26(22(28)20(19)24)17-9-4-3-5-10-17/h3-13,18-20H,2,14H2,1H3,(H,25,27)/t18-,19+,20-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41008962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).