9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene

C18H14ClN3O2 — CID 67814797

IUPAC9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene
SMILESCOc1cc2c(cn1)-c1cnoc1C(C)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2/c1-10-18-15(9-21-24-18)14-8-20-16(23-2)7-13(14)17(22-10)11-3-5-12(19)6-4-11/h3-10H,1-2H3
InChIKeyBTABGVIAKWXSSU-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.31
Rot. Bonds2

About 9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene

9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene (PubChem CID 67814797) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-12-methoxy-7-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 Name9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene
PubChem CID67814797
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene
SMILESCOc1cc2c(cn1)-c1cnoc1C(C)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2/c1-10-18-15(9-21-24-18)14-8-20-16(23-2)7-13(14)17(22-10)11-3-5-12(19)6-4-11/h3-10H,1-2H3
InChIKeyBTABGVIAKWXSSU-UHFFFAOYSA-N
XLogP4.31
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-chlorophenyl)-12-methoxy-7-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 9-(4-chlorophenyl)-12-methoxy-7-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 9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene (CID 67814797) is 9-(4-chlorophenyl)-12-methoxy-7-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 9-(4-chlorophenyl)-12-methoxy-7-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 9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene is COc1cc2c(cn1)-c1cnoc1C(C)N=C2c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-12-methoxy-7-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 BTABGVIAKWXSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-10-18-15(9-21-24-18)14-8-20-16(23-2)7-13(14)17(22-10)11-3-5-12(19)6-4-11/h3-10H,1-2H3.
What are the key properties of 9-(4-chlorophenyl)-12-methoxy-7-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10,12-hexaene?
9-(4-chlorophenyl)-12-methoxy-7-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 339.78 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-12-methoxy-7-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 67814797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).