4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid

C24H22FN7O4S — CID 146467613

About 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid

4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid (PubChem CID 146467613) has the molecular formula C24H22FN7O4S and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
• PubChem CID: 146467613
• Molecular Formula: C24H22FN7O4S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.14
• IUPAC Name: 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
• SMILES: Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)O)cc3F)CC2)c2cc(-c3ccco3)nn12
• InChI: InChI=1S/C24H22FN7O4S/c25-15-12-14(22(33)34)3-4-17(15)30-8-5-29(6-9-30)7-10-31-21-20(37-24(31)35)18-13-16(19-2-1-11-36-19)28-32(18)23(26)27-21/h1-4,11-13H,5-10H2,(H2,26,27)(H,33,34)
• InChIKey: MTGDXNLFSHAKAP-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid (CID 146467613) is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)O)cc3F)CC2)c2cc(-c3ccco3)nn12.

What is the InChIKey of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?

The InChIKey is MTGDXNLFSHAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O4S/c25-15-12-14(22(33)34)3-4-17(15)30-8-5-29(6-9-30)7-10-31-21-20(37-24(31)35)18-13-16(19-2-1-11-36-19)28-32(18)23(26)27-21/h1-4,11-13H,5-10H2,(H2,26,27)(H,33,34).

What are the key properties of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?

4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid has a molecular weight of 523.55 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 146467613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).