(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H14ClNO3 — CID 68546488

IUPAC(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-10-6-9(3-4-11(10)18)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h3-4,6-8,12-13,18H,1-2,5H2/t7-,8+,12-,13+
InChIKeyVVILYWVKPWYTDE-OZVVPTBGSA-N
MW291.73 g/mol
LogP2.58
Rot. Bonds1

About (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 68546488) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID68546488
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-10-6-9(3-4-11(10)18)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h3-4,6-8,12-13,18H,1-2,5H2/t7-,8+,12-,13+
InChIKeyVVILYWVKPWYTDE-OZVVPTBGSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715938
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98141453
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717284
4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5094599
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 68546488) is (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(O)c(Cl)c1.
What is the InChIKey of (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VVILYWVKPWYTDE-OZVVPTBGSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-10-6-9(3-4-11(10)18)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h3-4,6-8,12-13,18H,1-2,5H2/t7-,8+,12-,13+.
What are the key properties of (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 291.73 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68546488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).