11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride

C14H13Cl2FN4O — CID 171338031

IUPAC11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride
SMILESCl.Cl.O=c1c2c(nc3cc(-c4ccccc4F)[nH]n13)CNC2
InChIInChI=1S/C14H11FN4O.2ClH/c15-10-4-2-1-3-8(10)11-5-13-17-12-7-16-6-9(12)14(20)19(13)18-11;;/h1-5,16,18H,6-7H2;2*1H
InChIKeyTUUMDLGXVDUWAF-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.28
Rot. Bonds1

About 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride

11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride (PubChem CID 171338031) has the molecular formula C14H13Cl2FN4O and a molecular weight of 343.19 g/mol. Its IUPAC name is 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride.

Molecular Properties

Compound Name11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride
PubChem CID171338031
Molecular FormulaC14H13Cl2FN4O
Molecular Weight343.19 g/mol
Exact Mass342.05
IUPAC Name11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride
SMILESCl.Cl.O=c1c2c(nc3cc(-c4ccccc4F)[nH]n13)CNC2
InChIInChI=1S/C14H11FN4O.2ClH/c15-10-4-2-1-3-8(10)11-5-13-17-12-7-16-6-9(12)14(20)19(13)18-11;;/h1-5,16,18H,6-7H2;2*1H
InChIKeyTUUMDLGXVDUWAF-UHFFFAOYSA-N
XLogP2.28
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride?
The IUPAC name of 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride (CID 171338031) is 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride.
What is the SMILES notation for 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride?
The canonical SMILES for 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride is Cl.Cl.O=c1c2c(nc3cc(-c4ccccc4F)[nH]n13)CNC2.
What is the InChIKey of 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride?
The InChIKey is TUUMDLGXVDUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O.2ClH/c15-10-4-2-1-3-8(10)11-5-13-17-12-7-16-6-9(12)14(20)19(13)18-11;;/h1-5,16,18H,6-7H2;2*1H.
What are the key properties of 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride?
11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride has a molecular weight of 343.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one;dihydrochloride is sourced from PubChem (CID 171338031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).