2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide

C26H23ClN2O4 — CID 98181097

IUPAC2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
SMILESCC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C26H23ClN2O4/c1-2-20(23(30)15-8-4-3-5-9-15)28(24(31)18-10-6-7-11-19(18)27)29-25(32)21-16-12-13-17(14-16)22(21)26(29)33/h3-13,16-17,20-22H,2,14H2,1H3/t16-,17-,20+,21-,22-/m0/s1
InChIKeySUJOJAVRSNWKMQ-QTBWBUICSA-N
MW462.93 g/mol
LogP4.17
Rot. Bonds6

About 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide

2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 98181097) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
PubChem CID98181097
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
SMILESCC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C26H23ClN2O4/c1-2-20(23(30)15-8-4-3-5-9-15)28(24(31)18-10-6-7-11-19(18)27)29-25(32)21-16-12-13-17(14-16)22(21)26(29)33/h3-13,16-17,20-22H,2,14H2,1H3/t16-,17-,20+,21-,22-/m0/s1
InChIKeySUJOJAVRSNWKMQ-QTBWBUICSA-N
XLogP4.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide (CID 98181097) is 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide is CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide?
The InChIKey is SUJOJAVRSNWKMQ-QTBWBUICSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-2-20(23(30)15-8-4-3-5-9-15)28(24(31)18-10-6-7-11-19(18)27)29-25(32)21-16-12-13-17(14-16)22(21)26(29)33/h3-13,16-17,20-22H,2,14H2,1H3/t16-,17-,20+,21-,22-/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide?
2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 462.93 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 98181097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).