4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C72H90BBrF2N12O12 — CID 158084541

About 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 158084541) has the molecular formula C72H90BBrF2N12O12 and a molecular weight of 1444.30 g/mol. Its IUPAC name is 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 158084541
• Molecular Formula: C72H90BBrF2N12O12
• Molecular Weight: 1444.30 g/mol
• Exact Mass: 1442.60
• IUPAC Name: 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Brc1cn(CCN2CCOCC2)cn1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cn(CCN3CCOCC3)cn2)c2ccc(-c3cccc(F)c3)nc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(-c3cccc(F)c3)nc12
• InChI: InChI=1S/C33H39FN6O5.C30H37BFN3O6.C9H14BrN3O/c1-32(2,3)44-30(41)40(31(42)45-33(4,5)6)29-28-24(10-11-26(37-28)22-8-7-9-23(34)18-22)25(19-35-29)27-20-39(21-36-27)13-12-38-14-16-43-17-15-38;1-27(2,3)38-25(36)35(26(37)39-28(4,5)6)24-23-20(14-15-22(34-23)18-12-11-13-19(32)16-18)21(17-33-24)31-40-29(7,8)30(9,10)41-31;10-9-7-13(8-11-9)2-1-12-3-5-14-6-4-12/h7-11,18-21H,12-17H2,1-6H3;11-17H,1-10H3;7-8H,1-6H2
• InChIKey: FNIUCMMGXQLFEQ-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 242.28 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.30
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 158084541) is 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Brc1cn(CCN2CCOCC2)cn1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cn(CCN3CCOCC3)cn2)c2ccc(-c3cccc(F)c3)nc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(-c3cccc(F)c3)nc12.

What is the InChIKey of 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FNIUCMMGXQLFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O5.C30H37BFN3O6.C9H14BrN3O/c1-32(2,3)44-30(41)40(31(42)45-33(4,5)6)29-28-24(10-11-26(37-28)22-8-7-9-23(34)18-22)25(19-35-29)27-20-39(21-36-27)13-12-38-14-16-43-17-15-38;1-27(2,3)38-25(36)35(26(37)39-28(4,5)6)24-23-20(14-15-22(34-23)18-12-11-13-19(32)16-18)21(17-33-24)31-40-29(7,8)30(9,10)41-31;10-9-7-13(8-11-9)2-1-12-3-5-14-6-4-12/h7-11,18-21H,12-17H2,1-6H3;11-17H,1-10H3;7-8H,1-6H2.

What are the key properties of 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1444.30 g/mol, XLogP of 13.70, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 158084541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).