(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone

C16H16ClN3O — CID 104615703

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone
SMILESO=C(c1cccc2nccnc12)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H16ClN3O/c17-10-8-11-4-5-12(9-10)20(11)16(21)13-2-1-3-14-15(13)19-7-6-18-14/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyKXVWAKAQYIXTLL-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.00
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone (PubChem CID 104615703) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone
PubChem CID104615703
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone
SMILESO=C(c1cccc2nccnc12)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H16ClN3O/c17-10-8-11-4-5-12(9-10)20(11)16(21)13-2-1-3-14-15(13)19-7-6-18-14/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyKXVWAKAQYIXTLL-UHFFFAOYSA-N
XLogP3.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone with MolForge

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Related Compounds

(4-chloropiperidin-1-yl)-quinoxalin-5-ylmethanone
CID 113433257
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82830242
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-fluorophenyl)methanone
CID 63764552
1-(quinoxaline-5-carbonyl)azetidine-3-carboxylic acid
CID 113433187
2-[1-(quinoxaline-5-carbonyl)azetidin-3-yl]propanoic acid
CID 116681422
[3-(aminomethyl)piperidin-1-yl]-quinoxalin-5-ylmethanone
CID 104614000
(2R)-1-(quinoxaline-5-carbonyl)piperidine-2-carboxylic acid
CID 104614152
3-methyl-1-(quinoxaline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775875
1-(quinoxaline-5-carbonyl)piperidine-3-carboxylic acid
CID 104614062
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-quinoxalin-5-ylmethanone
CID 133123200
3,9-diazabicyclo[4.2.1]nonan-3-yl(quinoxalin-5-yl)methanone
CID 104615547
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone
CID 114026510

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone (CID 104615703) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone is O=C(c1cccc2nccnc12)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone?
The InChIKey is KXVWAKAQYIXTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-10-8-11-4-5-12(9-10)20(11)16(21)13-2-1-3-14-15(13)19-7-6-18-14/h1-3,6-7,10-12H,4-5,8-9H2.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone has a molecular weight of 301.78 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-5-ylmethanone is sourced from PubChem (CID 104615703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).