(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone

C17H14ClNO4 — CID 98141193

IUPAC(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC(=O)[C@@H]3CC2=O)cc1Cl
InChIInChI=1S/C17H14ClNO4/c1-7-2-3-8(4-11(7)18)19-16(22)14-9-5-12(20)10(6-13(9)21)15(14)17(19)23/h2-4,9-10,14-15H,5-6H2,1H3/t9-,10+,14-,15+
InChIKeyQVXSDPZASGYXCG-LMHVJCSRSA-N
MW331.76 g/mol
LogP1.93
Rot. Bonds1

About (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone

(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone (PubChem CID 98141193) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
PubChem CID98141193
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC(=O)[C@@H]3CC2=O)cc1Cl
InChIInChI=1S/C17H14ClNO4/c1-7-2-3-8(4-11(7)18)19-16(22)14-9-5-12(20)10(6-13(9)21)15(14)17(19)23/h2-4,9-10,14-15H,5-6H2,1H3/t9-,10+,14-,15+
InChIKeyQVXSDPZASGYXCG-LMHVJCSRSA-N
XLogP1.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 21481119
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197
4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 3551564
(3aR,4R,7R,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129441317
(3aR,4R,7S,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99641496
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492197
4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5141367
(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 124719411
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone (CID 98141193) is (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC(=O)[C@@H]3CC2=O)cc1Cl.
What is the InChIKey of (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is QVXSDPZASGYXCG-LMHVJCSRSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-7-2-3-8(4-11(7)18)19-16(22)14-9-5-12(20)10(6-13(9)21)15(14)17(19)23/h2-4,9-10,14-15H,5-6H2,1H3/t9-,10+,14-,15+.
What are the key properties of (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 331.76 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 98141193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).