4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide

C28H31FN10O4S — CID 135346822

About 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide

4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide (PubChem CID 135346822) has the molecular formula C28H31FN10O4S and a molecular weight of 622.69 g/mol. Its IUPAC name is 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide
• PubChem CID: 135346822
• Molecular Formula: C28H31FN10O4S
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.22
• IUPAC Name: 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide
• SMILES: Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCC4COCCN4)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C28H31FN10O4S/c29-19-14-17(26(40)32-15-18-16-42-13-5-31-18)3-4-20(19)37-9-6-36(7-10-37)8-11-38-24-22(44-28(38)41)25-33-23(21-2-1-12-43-21)35-39(25)27(30)34-24/h1-4,12,14,18,31H,5-11,13,15-16H2,(H2,30,34)(H,32,40)
• InChIKey: SEIXZBVDKKZMLD-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

The IUPAC name of 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide (CID 135346822) is 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCC4COCCN4)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

The InChIKey is SEIXZBVDKKZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN10O4S/c29-19-14-17(26(40)32-15-18-16-42-13-5-31-18)3-4-20(19)37-9-6-36(7-10-37)8-11-38-24-22(44-28(38)41)25-33-23(21-2-1-12-43-21)35-39(25)27(30)34-24/h1-4,12,14,18,31H,5-11,13,15-16H2,(H2,30,34)(H,32,40).

What are the key properties of 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide has a molecular weight of 622.69 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide is sourced from PubChem (CID 135346822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).