(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one

C19H16BrNO — CID 69152597

IUPAC(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1[C@H]2[C@@H](CN1c1ccc(Br)c3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H16BrNO/c20-16-7-8-17(14-4-2-1-3-13(14)16)21-10-15-11-5-6-12(9-11)18(15)19(21)22/h1-8,11-12,15,18H,9-10H2/t11-,12+,15-,18+/m0/s1
InChIKeyKMJCHMCJQLYBBB-ZQUVKOLYSA-N
MW354.25 g/mol
LogP4.39
Rot. Bonds1

About (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 69152597) has the molecular formula C19H16BrNO and a molecular weight of 354.25 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID69152597
Molecular FormulaC19H16BrNO
Molecular Weight354.25 g/mol
Exact Mass353.04
IUPAC Name(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1[C@H]2[C@@H](CN1c1ccc(Br)c3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H16BrNO/c20-16-7-8-17(14-4-2-1-3-13(14)16)21-10-15-11-5-6-12(9-11)18(15)19(21)22/h1-8,11-12,15,18H,9-10H2/t11-,12+,15-,18+/m0/s1
InChIKeyKMJCHMCJQLYBBB-ZQUVKOLYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 69152597) is (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1[C@H]2[C@@H](CN1c1ccc(Br)c3ccccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is KMJCHMCJQLYBBB-ZQUVKOLYSA-N. The full InChI is InChI=1S/C19H16BrNO/c20-16-7-8-17(14-4-2-1-3-13(14)16)21-10-15-11-5-6-12(9-11)18(15)19(21)22/h1-8,11-12,15,18H,9-10H2/t11-,12+,15-,18+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 354.25 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 69152597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).