5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H13Cl2N3O2 — CID 39310231

IUPAC5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)oc1c(=O)n(Cc3c(Cl)cccc3Cl)cnc12
InChIInChI=1S/C18H13Cl2N3O2/c1-9-6-10(2)22-17-14(9)15-16(25-17)18(24)23(8-21-15)7-11-12(19)4-3-5-13(11)20/h3-6,8H,7H2,1-2H3
InChIKeyCSEHTAKLCJBNMI-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.51
Rot. Bonds2

About 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 39310231) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID39310231
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)oc1c(=O)n(Cc3c(Cl)cccc3Cl)cnc12
InChIInChI=1S/C18H13Cl2N3O2/c1-9-6-10(2)22-17-14(9)15-16(25-17)18(24)23(8-21-15)7-11-12(19)4-3-5-13(11)20/h3-6,8H,7H2,1-2H3
InChIKeyCSEHTAKLCJBNMI-UHFFFAOYSA-N
XLogP4.51
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 39310231) is 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)oc1c(=O)n(Cc3c(Cl)cccc3Cl)cnc12.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is CSEHTAKLCJBNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-9-6-10(2)22-17-14(9)15-16(25-17)18(24)23(8-21-15)7-11-12(19)4-3-5-13(11)20/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 374.23 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 39310231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).