(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H13BrClNO2 — CID 6593670

IUPAC(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-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(Br)cc1Cl
InChIInChI=1S/C15H13BrClNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2/t7-,8-,12-,13-/m0/s1
InChIKeyBQZSGNYCWMFXKJ-XMUKKISLSA-N
MW354.63 g/mol
LogP3.64
Rot. Bonds1

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

(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 6593670) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID6593670
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-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(Br)cc1Cl
InChIInChI=1S/C15H13BrClNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2/t7-,8-,12-,13-/m0/s1
InChIKeyBQZSGNYCWMFXKJ-XMUKKISLSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
(1S,2S,6R,7R)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 40646524
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98257633
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720573
(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871296
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 2200288
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 6593670) is (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-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(Br)cc1Cl.
What is the InChIKey of (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BQZSGNYCWMFXKJ-XMUKKISLSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2/t7-,8-,12-,13-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 354.63 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 6593670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).