(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H14ClNO4 — CID 7006863

IUPAC(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C15H14ClNO4/c16-8-3-1-2-4-9(8)17-14(20)10-6-5-7(11(10)15(17)21)13(19)12(6)18/h1-4,6-7,10-13,18-19H,5H2/t6-,7+,10-,11-,12-,13-/m0/s1
InChIKeyHMMPSZDOEBFYEE-OUEHXVDOSA-N
MW307.73 g/mol
LogP0.82
Rot. Bonds1

About (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 7006863) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID7006863
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C15H14ClNO4/c16-8-3-1-2-4-9(8)17-14(20)10-6-5-7(11(10)15(17)21)13(19)12(6)18/h1-4,6-7,10-13,18-19H,5H2/t6-,7+,10-,11-,12-,13-/m0/s1
InChIKeyHMMPSZDOEBFYEE-OUEHXVDOSA-N
XLogP0.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 50.82
H-Bond Donors ≤ 52
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,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11913740
2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152411
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720573
3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009998
8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115520
(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124753728
8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2843875
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328
4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
(1R,2S,6R,7S)-4-[2-[(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 98281826

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 7006863) is (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1Cl.
What is the InChIKey of (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HMMPSZDOEBFYEE-OUEHXVDOSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-8-3-1-2-4-9(8)17-14(20)10-6-5-7(11(10)15(17)21)13(19)12(6)18/h1-4,6-7,10-13,18-19H,5H2/t6-,7+,10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 307.73 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 7006863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).