2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

C20H13ClN4O — CID 71593637

IUPAC2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCOc1cccc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c12
InChIInChI=1S/C20H13ClN4O/c1-26-16-9-5-8-15-17(16)18(21)13-10-22-20-14(19(13)24-15)11-23-25(20)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyDDTNXYBSBFNFOG-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.78
Rot. Bonds2

About 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (PubChem CID 71593637) has the molecular formula C20H13ClN4O and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

Molecular Properties

Compound Name2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
PubChem CID71593637
Molecular FormulaC20H13ClN4O
Molecular Weight360.80 g/mol
Exact Mass360.08
IUPAC Name2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCOc1cccc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c12
InChIInChI=1S/C20H13ClN4O/c1-26-16-9-5-8-15-17(16)18(21)13-10-22-20-14(19(13)24-15)11-23-25(20)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyDDTNXYBSBFNFOG-UHFFFAOYSA-N
XLogP4.78
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene 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 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The IUPAC name of 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (CID 71593637) is 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.
What is the SMILES notation for 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The canonical SMILES for 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is COc1cccc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c12.
What is the InChIKey of 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The InChIKey is DDTNXYBSBFNFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O/c1-26-16-9-5-8-15-17(16)18(21)13-10-22-20-14(19(13)24-15)11-23-25(20)12-6-3-2-4-7-12/h2-11H,1H3.
What are the key properties of 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene has a molecular weight of 360.80 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 71593637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).