11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine

C67H71BrF3N15O4 — CID 158988390

About 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine

11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine (PubChem CID 158988390) has the molecular formula C67H71BrF3N15O4 and a molecular weight of 1287.30 g/mol. Its IUPAC name is 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine
• PubChem CID: 158988390
• Molecular Formula: C67H71BrF3N15O4
• Molecular Weight: 1287.30 g/mol
• Exact Mass: 1285.49
• IUPAC Name: 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine
• SMILES: CC(C)(C)OC(=O)N(CCF)c1cccc(N)c1.Cn1c2ccncc2c2ccc(Br)nc21.Cn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)c3)nc21.Cn1c2ccncc2c2ccc(Nc3cccc(NCCF)c3)nc21
• InChI: InChI=1S/C24H26FN5O2.C19H18FN5.C13H19FN2O2.C11H8BrN3/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;1-25-17-7-9-21-12-16(17)15-5-6-18(24-19(15)25)23-14-4-2-3-13(11-14)22-10-8-20;1-13(2,3)18-12(17)16(8-7-14)11-6-4-5-10(15)9-11;1-15-9-4-5-13-6-8(9)7-2-3-10(12)14-11(7)15/h5-10,12,14-15H,11,13H2,1-4H3,(H,27,28);2-7,9,11-12,22H,8,10H2,1H3,(H,23,24);4-6,9H,7-8,15H2,1-3H3;2-6H,1H3
• InChIKey: JPVXYVKWFFUQDQ-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 213.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.30
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine?

The IUPAC name of 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine (CID 158988390) is 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine.

What is the SMILES notation for 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine?

The canonical SMILES for 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine is CC(C)(C)OC(=O)N(CCF)c1cccc(N)c1.Cn1c2ccncc2c2ccc(Br)nc21.Cn1c2ccncc2c2ccc(Nc3cccc(N(CCF)C(=O)OC(C)(C)C)c3)nc21.Cn1c2ccncc2c2ccc(Nc3cccc(NCCF)c3)nc21.

What is the InChIKey of 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine?

The InChIKey is JPVXYVKWFFUQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2.C19H18FN5.C13H19FN2O2.C11H8BrN3/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;1-25-17-7-9-21-12-16(17)15-5-6-18(24-19(15)25)23-14-4-2-3-13(11-14)22-10-8-20;1-13(2,3)18-12(17)16(8-7-14)11-6-4-5-10(15)9-11;1-15-9-4-5-13-6-8(9)7-2-3-10(12)14-11(7)15/h5-10,12,14-15H,11,13H2,1-4H3,(H,27,28);2-7,9,11-12,22H,8,10H2,1H3,(H,23,24);4-6,9H,7-8,15H2,1-3H3;2-6H,1H3.

What are the key properties of 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine?

11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine has a molecular weight of 1287.30 g/mol, XLogP of 15.69, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)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;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine is sourced from PubChem (CID 158988390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).