3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C20H17ClN2O2 — CID 11792337

IUPAC3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2cccc(Cl)c23)C1=O
InChIInChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3
InChIKeyMEDZNBRGZIAAEE-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.80
Rot. Bonds3

About 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 11792337) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID11792337
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2cccc(Cl)c23)C1=O
InChIInChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3
InChIKeyMEDZNBRGZIAAEE-UHFFFAOYSA-N
XLogP3.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 11792337) is 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2cccc(Cl)c23)C1=O.
What is the InChIKey of 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is MEDZNBRGZIAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-4-6-13-17-12(5-3-8-16(17)21)11-15(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 352.82 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 11792337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).