(Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine

C37H50FN9O — CID 155183156

About (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine

(Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (PubChem CID 155183156) has the molecular formula C37H50FN9O and a molecular weight of 655.87 g/mol. Its IUPAC name is (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
• PubChem CID: 155183156
• Molecular Formula: C37H50FN9O
• Molecular Weight: 655.87 g/mol
• Exact Mass: 655.41
• IUPAC Name: (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
• SMILES: C/C(N)=C(\c1cnc2c3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1)N(C)N
• InChI: InChI=1S/C37H50FN9O/c1-25(39)36(44(3)40)27-23-33-35(41-24-27)30-8-9-34(46-14-10-28(11-15-46)45-18-16-43(2)17-19-45)42-37(30)47(33)32(22-26-12-20-48-21-13-26)29-6-4-5-7-31(29)38/h4-9,23-24,26,28,32H,10-22,39-40H2,1-3H3/b36-25-
• InChIKey: KGZZNGZXUMPEGX-LAKKEJQSSA-N
• XLogP: 4.80
• TPSA: 104.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.87
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

The IUPAC name of (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (CID 155183156) is (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.

What is the SMILES notation for (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

The canonical SMILES for (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is C/C(N)=C(\c1cnc2c3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1)N(C)N.

What is the InChIKey of (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

The InChIKey is KGZZNGZXUMPEGX-LAKKEJQSSA-N. The full InChI is InChI=1S/C37H50FN9O/c1-25(39)36(44(3)40)27-23-33-35(41-24-27)30-8-9-34(46-14-10-28(11-15-46)45-18-16-43(2)17-19-45)42-37(30)47(33)32(22-26-12-20-48-21-13-26)29-6-4-5-7-31(29)38/h4-9,23-24,26,28,32H,10-22,39-40H2,1-3H3/b36-25-.

What are the key properties of (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

(Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine has a molecular weight of 655.87 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is sourced from PubChem (CID 155183156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).