4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C14H12ClN7 — CID 46205485

IUPAC4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H12ClN7/c1-2-21-12-10(7-17-21)13-18-11(20-22(13)14(16)19-12)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H2,16,19)
InChIKeyWXXKMZHGBWNPMA-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.40
Rot. Bonds2

About 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 46205485) has the molecular formula C14H12ClN7 and a molecular weight of 313.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID46205485
Molecular FormulaC14H12ClN7
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H12ClN7/c1-2-21-12-10(7-17-21)13-18-11(20-22(13)14(16)19-12)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H2,16,19)
InChIKeyWXXKMZHGBWNPMA-UHFFFAOYSA-N
XLogP2.40
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 46205485) is 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is CCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is WXXKMZHGBWNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7/c1-2-21-12-10(7-17-21)13-18-11(20-22(13)14(16)19-12)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H2,16,19).
What are the key properties of 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 313.75 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-10-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 46205485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).