(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C19H18BrN3O3 — CID 96526687

IUPAC(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C19H18BrN3O3/c20-13-2-1-3-16(8-13)26-18-7-4-12(10-22-18)19(25)23-14-5-6-15(23)11-21-17(24)9-14/h1-4,7-8,10,14-15H,5-6,9,11H2,(H,21,24)/t14-,15+/m1/s1
InChIKeyFSLZRXYUFQZYPG-CABCVRRESA-N
MW416.28 g/mol
LogP3.13
Rot. Bonds3

About (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 96526687) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID96526687
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C19H18BrN3O3/c20-13-2-1-3-16(8-13)26-18-7-4-12(10-22-18)19(25)23-14-5-6-15(23)11-21-17(24)9-14/h1-4,7-8,10,14-15H,5-6,9,11H2,(H,21,24)/t14-,15+/m1/s1
InChIKeyFSLZRXYUFQZYPG-CABCVRRESA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-bromophenoxy)-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427630
6-(3-bromophenoxy)-N-piperidin-3-ylpyridine-3-carboxamide;dihydrochloride
CID 119427629
[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119417259
6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
CID 55814280
6-(3-bromophenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;dihydrochloride
CID 119388966
N-benzyl-1-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperidine-4-carboxamide
CID 46458174
6-(3-bromophenoxy)-N-[2-(cyclohexanecarbonylamino)ethyl]pyridine-3-carboxamide
CID 55806412
6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride
CID 119513174
6-(3-bromophenoxy)-N-[2-(cyclopropylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 46486838
(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 175643602
1-[6-(3-bromophenoxy)pyridine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55777770
N-(1-amino-2-cyclopropylpropan-2-yl)-6-(3-bromophenoxy)pyridine-3-carboxamide;dihydrochloride
CID 119574786

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 96526687) is (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc(Oc2cccc(Br)c2)nc1.
What is the InChIKey of (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is FSLZRXYUFQZYPG-CABCVRRESA-N. The full InChI is InChI=1S/C19H18BrN3O3/c20-13-2-1-3-16(8-13)26-18-7-4-12(10-22-18)19(25)23-14-5-6-15(23)11-21-17(24)9-14/h1-4,7-8,10,14-15H,5-6,9,11H2,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 416.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 96526687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).