(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

C29H24FN3O4 — CID 124766329

IUPAC(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
SMILESO=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NCc2ccccc2)N(c2ccccc2)C(=O)[C@@H]13
InChIInChI=1S/C29H24FN3O4/c30-20-13-7-8-14-21(20)32-26(34)23-22-15-16-29(37-22)24(23)28(36)33(19-11-5-2-6-12-19)25(29)27(35)31-17-18-9-3-1-4-10-18/h1-16,22-25H,17H2,(H,31,35)(H,32,34)/t22-,23-,24-,25+,29-/m1/s1
InChIKeyXXVIXUWDEJDMIY-VYTDYDGLSA-N
MW497.53 g/mol
LogP3.44
Rot. Bonds6

About (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

(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 (PubChem CID 124766329) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124766329
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name(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
SMILESO=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NCc2ccccc2)N(c2ccccc2)C(=O)[C@@H]13
InChIInChI=1S/C29H24FN3O4/c30-20-13-7-8-14-21(20)32-26(34)23-22-15-16-29(37-22)24(23)28(36)33(19-11-5-2-6-12-19)25(29)27(35)31-17-18-9-3-1-4-10-18/h1-16,22-25H,17H2,(H,31,35)(H,32,34)/t22-,23-,24-,25+,29-/m1/s1
InChIKeyXXVIXUWDEJDMIY-VYTDYDGLSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
(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
(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
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,2S,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766026
(1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766025
(1R,2S,5S,6S,7R)-2-N-benzyl-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765701
(1S,2S,5R,6R,7S)-2-N-benzyl-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111049
(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
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 11902787
(1S,2S,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413719

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NCc2ccccc2)N(c2ccccc2)C(=O)[C@@H]13.
What is the InChIKey of (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?
The InChIKey is XXVIXUWDEJDMIY-VYTDYDGLSA-N. The full InChI is InChI=1S/C29H24FN3O4/c30-20-13-7-8-14-21(20)32-26(34)23-22-15-16-29(37-22)24(23)28(36)33(19-11-5-2-6-12-19)25(29)27(35)31-17-18-9-3-1-4-10-18/h1-16,22-25H,17H2,(H,31,35)(H,32,34)/t22-,23-,24-,25+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124766329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).