4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C17H14Cl2N2O2 — CID 4091897

IUPAC4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1ccc(Cl)cc1)c1cc(Cl)ccc1O2
InChIInChI=1S/C17H14Cl2N2O2/c1-17-9-14(13-8-11(19)4-7-15(13)23-17)20-16(22)21(17)12-5-2-10(18)3-6-12/h2-8,14H,9H2,1H3,(H,20,22)
InChIKeyPYUJBPVTJFZSPC-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.76
Rot. Bonds1

About 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 4091897) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID4091897
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1ccc(Cl)cc1)c1cc(Cl)ccc1O2
InChIInChI=1S/C17H14Cl2N2O2/c1-17-9-14(13-8-11(19)4-7-15(13)23-17)20-16(22)21(17)12-5-2-10(18)3-6-12/h2-8,14H,9H2,1H3,(H,20,22)
InChIKeyPYUJBPVTJFZSPC-UHFFFAOYSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 4091897) is 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1c1ccc(Cl)cc1)c1cc(Cl)ccc1O2.
What is the InChIKey of 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is PYUJBPVTJFZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c1-17-9-14(13-8-11(19)4-7-15(13)23-17)20-16(22)21(17)12-5-2-10(18)3-6-12/h2-8,14H,9H2,1H3,(H,20,22).
What are the key properties of 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 349.22 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 4091897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).