4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C20H17FN4OS — CID 10927005

IUPAC4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2
InChIInChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
InChIKeyOPACNJRYYGOHET-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.45
Rot. Bonds3

About 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10927005) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10927005
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2
InChIInChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
InChIKeyOPACNJRYYGOHET-UHFFFAOYSA-N
XLogP3.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10927005) is 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2.
What is the InChIKey of 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is OPACNJRYYGOHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26).
What are the key properties of 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 380.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10927005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).