1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine

C35H33FN8O2S — CID 172588326

About 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine

1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine (PubChem CID 172588326) has the molecular formula C35H33FN8O2S and a molecular weight of 648.77 g/mol. Its IUPAC name is 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine
• PubChem CID: 172588326
• Molecular Formula: C35H33FN8O2S
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.24
• IUPAC Name: 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine
• SMILES: C#Cc1c(F)ccc2cc3[nH]ncc3c(-c3nccc4c3sc3nc(OCC5(C=O)CC5)nc(N5CC6CCC(C5)N6)c34)c12.CNC
• InChI: InChI=1S/C33H26FN7O2S.C2H7N/c1-2-20-23(34)6-3-17-11-24-22(12-36-40-24)26(25(17)20)28-29-21(7-10-35-28)27-30(41-13-18-4-5-19(14-41)37-18)38-32(39-31(27)44-29)43-16-33(15-42)8-9-33;1-3-2/h1,3,6-7,10-12,15,18-19,37H,4-5,8-9,13-14,16H2,(H,36,40);3H,1-2H3
• InChIKey: AMELTTOKWZKHOJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine?

The IUPAC name of 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine (CID 172588326) is 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine.

What is the SMILES notation for 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine?

The canonical SMILES for 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine is C#Cc1c(F)ccc2cc3[nH]ncc3c(-c3nccc4c3sc3nc(OCC5(C=O)CC5)nc(N5CC6CCC(C5)N6)c34)c12.CNC.

What is the InChIKey of 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine?

The InChIKey is AMELTTOKWZKHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN7O2S.C2H7N/c1-2-20-23(34)6-3-17-11-24-22(12-36-40-24)26(25(17)20)28-29-21(7-10-35-28)27-30(41-13-18-4-5-19(14-41)37-18)38-32(39-31(27)44-29)43-16-33(15-42)8-9-33;1-3-2/h1,3,6-7,10-12,15,18-19,37H,4-5,8-9,13-14,16H2,(H,36,40);3H,1-2H3.

What are the key properties of 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine?

1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine has a molecular weight of 648.77 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine is sourced from PubChem (CID 172588326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).