N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide

C18H18N2O3 — CID 56795409

IUPACN-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-2-14(21)19-12-5-7-13(8-6-12)20-17(22)15-10-3-4-11(9-10)16(15)18(20)23/h3-8,10-11,15-16H,2,9H2,1H3,(H,19,21)
InChIKeySAYBKSIUHRFEST-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.35
Rot. Bonds3

About N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide

N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide (PubChem CID 56795409) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
PubChem CID56795409
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-2-14(21)19-12-5-7-13(8-6-12)20-17(22)15-10-3-4-11(9-10)16(15)18(20)23/h3-8,10-11,15-16H,2,9H2,1H3,(H,19,21)
InChIKeySAYBKSIUHRFEST-UHFFFAOYSA-N
XLogP2.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]carbamate
CID 98607615
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 66491172
[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
CID 98168143
(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21175885
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
CID 66491102
1-(4-bromophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
CID 66491106
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylbenzamide
CID 98272705

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide?
The IUPAC name of N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide (CID 56795409) is N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide?
The InChIKey is SAYBKSIUHRFEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-14(21)19-12-5-7-13(8-6-12)20-17(22)15-10-3-4-11(9-10)16(15)18(20)23/h3-8,10-11,15-16H,2,9H2,1H3,(H,19,21).
What are the key properties of N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide?
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide has a molecular weight of 310.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide is sourced from PubChem (CID 56795409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).