4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile

C17H13N3O4 — CID 124736524

IUPAC4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4C(c5ccc(C#N)cc5)=NO[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C17H13N3O4/c1-20-16(21)9-10(17(20)22)14-15-11(13(9)23-14)12(19-24-15)8-4-2-7(6-18)3-5-8/h2-5,9-11,13-15H,1H3/t9-,10+,11+,13-,14-,15-/m1/s1
InChIKeyOZRAWQDORAFFRG-ADLWPHQSSA-N
MW323.31 g/mol
LogP0.29
Rot. Bonds1

About 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile

4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile (PubChem CID 124736524) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
PubChem CID124736524
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4C(c5ccc(C#N)cc5)=NO[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C17H13N3O4/c1-20-16(21)9-10(17(20)22)14-15-11(13(9)23-14)12(19-24-15)8-4-2-7(6-18)3-5-8/h2-5,9-11,13-15H,1H3/t9-,10+,11+,13-,14-,15-/m1/s1
InChIKeyOZRAWQDORAFFRG-ADLWPHQSSA-N
XLogP0.29
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile?
The IUPAC name of 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile (CID 124736524) is 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile?
The canonical SMILES for 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile is CN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4C(c5ccc(C#N)cc5)=NO[C@@H]34)[C@@H]2C1=O.
What is the InChIKey of 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile?
The InChIKey is OZRAWQDORAFFRG-ADLWPHQSSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-20-16(21)9-10(17(20)22)14-15-11(13(9)23-14)12(19-24-15)8-4-2-7(6-18)3-5-8/h2-5,9-11,13-15H,1H3/t9-,10+,11+,13-,14-,15-/m1/s1.
What are the key properties of 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile?
4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile has a molecular weight of 323.31 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile is sourced from PubChem (CID 124736524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).