(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H26FN3O5 — CID 124765839

IUPAC(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C26H26FN3O5/c1-34-14-13-30-22(24(32)28-15-16-7-3-2-4-8-16)26-12-11-19(35-26)20(21(26)25(30)33)23(31)29-18-10-6-5-9-17(18)27/h2-12,19-22H,13-15H2,1H3,(H,28,32)(H,29,31)/t19-,20-,21+,22+,26+/m1/s1
InChIKeyNCQXYHKCRDLWGY-VVDZRIMGSA-N
MW479.51 g/mol
LogP1.88
Rot. Bonds8

About (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124765839) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124765839
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C26H26FN3O5/c1-34-14-13-30-22(24(32)28-15-16-7-3-2-4-8-16)26-12-11-19(35-26)20(21(26)25(30)33)23(31)29-18-10-6-5-9-17(18)27/h2-12,19-22H,13-15H2,1H3,(H,28,32)(H,29,31)/t19-,20-,21+,22+,26+/m1/s1
InChIKeyNCQXYHKCRDLWGY-VVDZRIMGSA-N
XLogP1.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5S,6R,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668413
(1R,2R,5S,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766329
(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98113774
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765247
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110998
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668401
2-N-tert-butyl-3-(2-methoxyethyl)-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 43814862
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436640
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100621012
(1S,2R,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765309

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124765839) is (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NCQXYHKCRDLWGY-VVDZRIMGSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-34-14-13-30-22(24(32)28-15-16-7-3-2-4-8-16)26-12-11-19(35-26)20(21(26)25(30)33)23(31)29-18-10-6-5-9-17(18)27/h2-12,19-22H,13-15H2,1H3,(H,28,32)(H,29,31)/t19-,20-,21+,22+,26+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 479.51 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124765839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).