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

C18H16ClFN2O2 — CID 4621864

IUPAC4-chloro-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Cl)cc23)cc1F
InChIInChI=1S/C18H16ClFN2O2/c1-10-3-5-12(8-14(10)20)22-17(23)21-15-9-18(22,2)24-16-6-4-11(19)7-13(15)16/h3-8,15H,9H2,1-2H3,(H,21,23)
InChIKeyJMOSCMMQAUYOCX-UHFFFAOYSA-N
MW346.79 g/mol
LogP4.56
Rot. Bonds1

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

4-chloro-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 4621864) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is 4-chloro-10-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID4621864
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name4-chloro-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Cl)cc23)cc1F
InChIInChI=1S/C18H16ClFN2O2/c1-10-3-5-12(8-14(10)20)22-17(23)21-15-9-18(22,2)24-16-6-4-11(19)7-13(15)16/h3-8,15H,9H2,1-2H3,(H,21,23)
InChIKeyJMOSCMMQAUYOCX-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 4621864) is 4-chloro-10-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Cl)cc23)cc1F.
What is the InChIKey of 4-chloro-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is JMOSCMMQAUYOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-10-3-5-12(8-14(10)20)22-17(23)21-15-9-18(22,2)24-16-6-4-11(19)7-13(15)16/h3-8,15H,9H2,1-2H3,(H,21,23).
What are the key properties of 4-chloro-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-chloro-10-(3-fluoro-4-methylphenyl)-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 346.79 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(3-fluoro-4-methylphenyl)-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 4621864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).