9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine

C18H15ClN4O — CID 67951300

IUPAC9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine
SMILESCNc1ccc2c(n1)C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2
InChIInChI=1S/C18H15ClN4O/c1-10-16-13-7-8-15(20-2)22-18(13)17(21-9-14(16)24-23-10)11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyCSYQGROIJVRZOS-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.09
Rot. Bonds2

About 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine

9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine (PubChem CID 67951300) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine.

Molecular Properties

Compound Name9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine
PubChem CID67951300
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine
SMILESCNc1ccc2c(n1)C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2
InChIInChI=1S/C18H15ClN4O/c1-10-16-13-7-8-15(20-2)22-18(13)17(21-9-14(16)24-23-10)11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyCSYQGROIJVRZOS-UHFFFAOYSA-N
XLogP4.09
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine?
The IUPAC name of 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine (CID 67951300) is 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine.
What is the SMILES notation for 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine?
The canonical SMILES for 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine is CNc1ccc2c(n1)C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2.
What is the InChIKey of 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine?
The InChIKey is CSYQGROIJVRZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-10-16-13-7-8-15(20-2)22-18(13)17(21-9-14(16)24-23-10)11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine?
9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine has a molecular weight of 338.80 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-N,3-dimethyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine is sourced from PubChem (CID 67951300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).