12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene

C17H11Cl2N3O — CID 86666728

IUPAC12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene
SMILESCc1noc2c1-c1cnc(Cl)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H11Cl2N3O/c1-9-16-13-7-20-15(19)6-12(13)17(21-8-14(16)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3
InChIKeyLFONERYMDGHIHC-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.70
Rot. Bonds1

About 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene

12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene (PubChem CID 86666728) has the molecular formula C17H11Cl2N3O and a molecular weight of 344.20 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene
PubChem CID86666728
Molecular FormulaC17H11Cl2N3O
Molecular Weight344.20 g/mol
Exact Mass343.03
IUPAC Name12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene
SMILESCc1noc2c1-c1cnc(Cl)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H11Cl2N3O/c1-9-16-13-7-20-15(19)6-12(13)17(21-8-14(16)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3
InChIKeyLFONERYMDGHIHC-UHFFFAOYSA-N
XLogP4.70
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene?
The IUPAC name of 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene (CID 86666728) is 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene.
What is the SMILES notation for 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene?
The canonical SMILES for 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene is Cc1noc2c1-c1cnc(Cl)cc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene?
The InChIKey is LFONERYMDGHIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O/c1-9-16-13-7-20-15(19)6-12(13)17(21-8-14(16)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene?
12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene has a molecular weight of 344.20 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene is sourced from PubChem (CID 86666728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).