8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C29H28FN5O3S — CID 164980038

About 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 164980038) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 164980038
• Molecular Formula: C29H28FN5O3S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.19
• IUPAC Name: 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6ccncc56)c(C)cc24)SCC3COC)CC1
• InChI: InChI=1S/C29H28FN5O3S/c1-4-24(36)33-9-11-34(12-10-33)28-21-13-17(2)25(20-5-6-23(30)19-7-8-31-14-22(19)20)27-26(21)35(29(37)32-28)18(15-38-3)16-39-27/h4-8,13-14,18H,1,9-12,15-16H2,2-3H3
• InChIKey: TWXISWDKVNFPLF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 164980038) is 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6ccncc56)c(C)cc24)SCC3COC)CC1.

What is the InChIKey of 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is TWXISWDKVNFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-4-24(36)33-9-11-34(12-10-33)28-21-13-17(2)25(20-5-6-23(30)19-7-8-31-14-22(19)20)27-26(21)35(29(37)32-28)18(15-38-3)16-39-27/h4-8,13-14,18H,1,9-12,15-16H2,2-3H3.

What are the key properties of 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 545.64 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 164980038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).