4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H19NO3 — CID 5340673

IUPAC4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C24H19NO3/c26-20(12-9-15-5-2-1-3-6-15)16-7-4-8-19(14-16)25-23(27)21-17-10-11-18(13-17)22(21)24(25)28/h1-12,14,17-18,21-22H,13H2/b12-9+
InChIKeyCSVYPIWJKSQCLC-FMIVXFBMSA-N
MW369.42 g/mol
LogP3.89
Rot. Bonds4

About 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5340673) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5340673
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C24H19NO3/c26-20(12-9-15-5-2-1-3-6-15)16-7-4-8-19(14-16)25-23(27)21-17-10-11-18(13-17)22(21)24(25)28/h1-12,14,17-18,21-22H,13H2/b12-9+
InChIKeyCSVYPIWJKSQCLC-FMIVXFBMSA-N
XLogP3.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[3-[(Z)-3-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129431846
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
CID 18389506
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 18389050
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2913388
(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130118
(1R,2R,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130117
N-[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 1216930
N-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 23306487

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5340673) is 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(/C=C/c1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CSVYPIWJKSQCLC-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H19NO3/c26-20(12-9-15-5-2-1-3-6-15)16-7-4-8-19(14-16)25-23(27)21-17-10-11-18(13-17)22(21)24(25)28/h1-12,14,17-18,21-22H,13H2/b12-9+.
What are the key properties of 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 369.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).