6-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 10383404

IUPAC6-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(cc2c(Cl)cccc23)C1=O
InChIInChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3
InChIKeyCAKXOJFFTHNJBL-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.80
Rot. Bonds3

About 6-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

6-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 10383404) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 6-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 Name6-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 CID10383404
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name6-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(cc2c(Cl)cccc23)C1=O
InChIInChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3
InChIKeyCAKXOJFFTHNJBL-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 6-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 6-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 6-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 10383404) is 6-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 6-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 6-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(cc2c(Cl)cccc23)C1=O.
What is the InChIKey of 6-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 CAKXOJFFTHNJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 6-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?
6-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 6-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 10383404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).