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

C18H15N3O4 — CID 98443894

IUPAC4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
SMILESCCN1C(=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/C18H15N3O4/c1-2-21-17(22)10-11(18(21)23)15-16-12(14(10)24-15)13(20-25-16)9-5-3-8(7-19)4-6-9/h3-6,10-12,14-16H,2H2,1H3/t10-,11-,12+,14+,15+,16-/m0/s1
InChIKeyYRDYEXLCOMUXMQ-FBIFIEPWSA-N
MW337.34 g/mol
LogP0.68
Rot. Bonds2

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

4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile (PubChem CID 98443894) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-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,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
PubChem CID98443894
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
SMILESCCN1C(=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/C18H15N3O4/c1-2-21-17(22)10-11(18(21)23)15-16-12(14(10)24-15)13(20-25-16)9-5-3-8(7-19)4-6-9/h3-6,10-12,14-16H,2H2,1H3/t10-,11-,12+,14+,15+,16-/m0/s1
InChIKeyYRDYEXLCOMUXMQ-FBIFIEPWSA-N
XLogP0.68
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-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,2S,6R,7S,8S,12S)-10-ethyl-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,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile (CID 98443894) is 4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-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,2S,6R,7S,8S,12S)-10-ethyl-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,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile is CCN1C(=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,2S,6R,7S,8S,12S)-10-ethyl-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 YRDYEXLCOMUXMQ-FBIFIEPWSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-21-17(22)10-11(18(21)23)15-16-12(14(10)24-15)13(20-25-16)9-5-3-8(7-19)4-6-9/h3-6,10-12,14-16H,2H2,1H3/t10-,11-,12+,14+,15+,16-/m0/s1.
What are the key properties of 4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile?
4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-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 337.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-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 98443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).