(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H17NO3 — CID 99719477

IUPAC(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc1
InChIInChI=1S/C18H17NO3/c1-10(20)11-6-8-14(9-7-11)19-17(21)15-12-2-3-13(5-4-12)16(15)18(19)22/h2-3,6-9,12-13,15-16H,4-5H2,1H3/t12-,13-,15-,16-/m1/s1
InChIKeyFHFDNSMSVKYGND-RRCSTGOVSA-N
MW295.34 g/mol
LogP2.59
Rot. Bonds2

About (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 99719477) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID99719477
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc1
InChIInChI=1S/C18H17NO3/c1-10(20)11-6-8-14(9-7-11)19-17(21)15-12-2-3-13(5-4-12)16(15)18(19)22/h2-3,6-9,12-13,15-16H,4-5H2,1H3/t12-,13-,15-,16-/m1/s1
InChIKeyFHFDNSMSVKYGND-RRCSTGOVSA-N
XLogP2.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
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

4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
(1R,2S,6R,7R)-4-(4-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7118394
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2872644
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 91653718

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 99719477) is (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc1.
What is the InChIKey of (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FHFDNSMSVKYGND-RRCSTGOVSA-N. The full InChI is InChI=1S/C18H17NO3/c1-10(20)11-6-8-14(9-7-11)19-17(21)15-12-2-3-13(5-4-12)16(15)18(19)22/h2-3,6-9,12-13,15-16H,4-5H2,1H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 295.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 99719477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).