tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate

C24H26FN5O2 — CID 118262456

About tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate

tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate (PubChem CID 118262456) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate
• PubChem CID: 118262456
• Molecular Formula: C24H26FN5O2
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.21
• IUPAC Name: tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate
• SMILES: Cn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)c3)nc21
• InChI: InChI=1S/C24H26FN5O2/c1-24(2,3)32-23(31)30(13-11-25)17-7-5-6-16(14-17)27-21-9-8-18-19-15-26-12-10-20(19)29(4)22(18)28-21/h5-10,12,14-15H,11,13H2,1-4H3,(H,27,28)
• InChIKey: SIXPEWVEGAJMEM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate (CID 118262456) is tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate is Cn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)c3)nc21.

What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate?

The InChIKey is SIXPEWVEGAJMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-24(2,3)32-23(31)30(13-11-25)17-7-5-6-16(14-17)27-21-9-8-18-19-15-26-12-10-20(19)29(4)22(18)28-21/h5-10,12,14-15H,11,13H2,1-4H3,(H,27,28).

What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate?

tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate has a molecular weight of 435.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate is sourced from PubChem (CID 118262456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).