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

C17H12ClN3O2 — CID 67951305

IUPAC9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one
SMILESCc1noc2c1-c1c[nH]c(=O)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H12ClN3O2/c1-9-16-13-7-19-15(22)6-12(13)17(20-8-14(16)23-21-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H,19,22)
InChIKeyMSUVDBQOKRLTIN-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.34
Rot. Bonds1

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

9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one (PubChem CID 67951305) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one
PubChem CID67951305
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one
SMILESCc1noc2c1-c1c[nH]c(=O)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H12ClN3O2/c1-9-16-13-7-19-15(22)6-12(13)17(20-8-14(16)23-21-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H,19,22)
InChIKeyMSUVDBQOKRLTIN-UHFFFAOYSA-N
XLogP3.34
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one?
The IUPAC name of 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one (CID 67951305) is 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one.
What is the SMILES notation for 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one?
The canonical SMILES for 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one is Cc1noc2c1-c1c[nH]c(=O)cc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one?
The InChIKey is MSUVDBQOKRLTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-9-16-13-7-19-15(22)6-12(13)17(20-8-14(16)23-21-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H,19,22).
What are the key properties of 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one?
9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one has a molecular weight of 325.76 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,8,10-pentaen-12-one is sourced from PubChem (CID 67951305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).