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

C17H13ClN4O — CID 67951260

IUPAC9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine
SMILESCc1noc2c1-c1ccc(N)nc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H13ClN4O/c1-9-15-12-6-7-14(19)21-17(12)16(20-8-13(15)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H2,19,21)
InChIKeyMPEQSSDIUBWLSB-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.63
Rot. Bonds1

About 9-(4-chlorophenyl)-3-methyl-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)-3-methyl-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 67951260) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3-methyl-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)-3-methyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine
PubChem CID67951260
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine
SMILESCc1noc2c1-c1ccc(N)nc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H13ClN4O/c1-9-15-12-6-7-14(19)21-17(12)16(20-8-13(15)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H2,19,21)
InChIKeyMPEQSSDIUBWLSB-UHFFFAOYSA-N
XLogP3.63
TPSA77.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(4-chlorophenyl)-3-methyl-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)-3-methyl-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)-3-methyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine (CID 67951260) is 9-(4-chlorophenyl)-3-methyl-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)-3-methyl-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)-3-methyl-5-oxa-4,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-12-amine is Cc1noc2c1-c1ccc(N)nc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 9-(4-chlorophenyl)-3-methyl-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 MPEQSSDIUBWLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-9-15-12-6-7-14(19)21-17(12)16(20-8-13(15)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H2,19,21).
What are the key properties of 9-(4-chlorophenyl)-3-methyl-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)-3-methyl-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 324.77 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-3-methyl-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 67951260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).