11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

C25H16FN5OS — CID 52947745

IUPAC11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESO=c1c2ncn3nc(-c4ccsc4)cc3c2c(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C25H16FN5OS/c26-19-8-6-17(7-9-19)23-22-21-12-20(18-10-11-33-14-18)28-31(21)15-27-24(22)25(32)30(29-23)13-16-4-2-1-3-5-16/h1-12,14-15H,13H2
InChIKeyFBVYCPXIPNHFHO-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.02
Rot. Bonds4

About 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (PubChem CID 52947745) has the molecular formula C25H16FN5OS and a molecular weight of 453.50 g/mol. Its IUPAC name is 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID52947745
Molecular FormulaC25H16FN5OS
Molecular Weight453.50 g/mol
Exact Mass453.11
IUPAC Name11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESO=c1c2ncn3nc(-c4ccsc4)cc3c2c(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C25H16FN5OS/c26-19-8-6-17(7-9-19)23-22-21-12-20(18-10-11-33-14-18)28-31(21)15-27-24(22)25(32)30(29-23)13-16-4-2-1-3-5-16/h1-12,14-15H,13H2
InChIKeyFBVYCPXIPNHFHO-UHFFFAOYSA-N
XLogP5.02
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The IUPAC name of 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 52947745) is 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.
What is the SMILES notation for 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The canonical SMILES for 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is O=c1c2ncn3nc(-c4ccsc4)cc3c2c(-c2ccc(F)cc2)nn1Cc1ccccc1.
What is the InChIKey of 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The InChIKey is FBVYCPXIPNHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5OS/c26-19-8-6-17(7-9-19)23-22-21-12-20(18-10-11-33-14-18)28-31(21)15-27-24(22)25(32)30(29-23)13-16-4-2-1-3-5-16/h1-12,14-15H,13H2.
What are the key properties of 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one has a molecular weight of 453.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is sourced from PubChem (CID 52947745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).