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

C17H15Cl2NO2 — CID 126387003

IUPAC(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H15Cl2NO2/c18-12-6-5-11(13(19)7-12)8-20-16(21)14-9-1-2-10(4-3-9)15(14)17(20)22/h1-2,5-7,9-10,14-15H,3-4,8H2/t9-,10-,14-,15-/m0/s1
InChIKeyMHIFLIQIDYWAHU-CHPZLBCBSA-N
MW336.22 g/mol
LogP3.69
Rot. Bonds2

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

(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 126387003) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID126387003
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H15Cl2NO2/c18-12-6-5-11(13(19)7-12)8-20-16(21)14-9-1-2-10(4-3-9)15(14)17(20)22/h1-2,5-7,9-10,14-15H,3-4,8H2/t9-,10-,14-,15-/m0/s1
InChIKeyMHIFLIQIDYWAHU-CHPZLBCBSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2967024
(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98120846
1-[(2,4-dichlorophenyl)methyl]piperidine-2,6-dione
CID 94697420
1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
(1S,2R,6S,7R)-4-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51852756
2-[(2-amino-4-chlorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512394
(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98068781
(1R,2S)-4-[(2,4-dichlorophenyl)methyl]-2-methyl-1-oxo-1,4-thiazinane-3,5-dione
CID 40558206
(1S,2S)-4-[(2,4-dichlorophenyl)methyl]-2-methyl-1-oxo-1,4-thiazinane-3,5-dione
CID 40558205
(1R,2R,6R,7R)-4-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126148994
(1R,2R,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153853
5-benzyl-3-[(2,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 112774880

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 126387003) is (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is MHIFLIQIDYWAHU-CHPZLBCBSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c18-12-6-5-11(13(19)7-12)8-20-16(21)14-9-1-2-10(4-3-9)15(14)17(20)22/h1-2,5-7,9-10,14-15H,3-4,8H2/t9-,10-,14-,15-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 336.22 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 126387003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).