2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C19H20ClN3O — CID 71709816

IUPAC2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(C)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O
InChIInChI=1S/C19H20ClN3O/c1-18-8-22-10-19(2,17(18)24)11-23(9-18)16(22)13-7-12-5-3-4-6-14(12)21-15(13)20/h3-7,16H,8-11H2,1-2H3
InChIKeyWFTZXOXBFJTKAX-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.11
Rot. Bonds1

About 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 71709816) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID71709816
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(C)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O
InChIInChI=1S/C19H20ClN3O/c1-18-8-22-10-19(2,17(18)24)11-23(9-18)16(22)13-7-12-5-3-4-6-14(12)21-15(13)20/h3-7,16H,8-11H2,1-2H3
InChIKeyWFTZXOXBFJTKAX-UHFFFAOYSA-N
XLogP3.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 71709816) is 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC12CN3CC(C)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O.
What is the InChIKey of 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is WFTZXOXBFJTKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-18-8-22-10-19(2,17(18)24)11-23(9-18)16(22)13-7-12-5-3-4-6-14(12)21-15(13)20/h3-7,16H,8-11H2,1-2H3.
What are the key properties of 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 341.84 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 71709816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).