5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H14FN3O2 — CID 39313801

IUPAC5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc2c(nc1C)oc1c(=O)n(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C18H14FN3O2/c1-10-7-14-15-16(24-17(14)21-11(10)2)18(23)22(9-20-15)8-12-3-5-13(19)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyHWNKZOBDOZILFH-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.34
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 39313801) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID39313801
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc2c(nc1C)oc1c(=O)n(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C18H14FN3O2/c1-10-7-14-15-16(24-17(14)21-11(10)2)18(23)22(9-20-15)8-12-3-5-13(19)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyHWNKZOBDOZILFH-UHFFFAOYSA-N
XLogP3.34
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 4886956
14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
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14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 39313801) is 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc2c(nc1C)oc1c(=O)n(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is HWNKZOBDOZILFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c1-10-7-14-15-16(24-17(14)21-11(10)2)18(23)22(9-20-15)8-12-3-5-13(19)6-4-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 323.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 39313801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).