8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine

C59H48Br2F3N15O5 — CID 158281585

About 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine

8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine (PubChem CID 158281585) has the molecular formula C59H48Br2F3N15O5 and a molecular weight of 1263.93 g/mol. Its IUPAC name is 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine.

Molecular Properties

• Compound Name: 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine
• PubChem CID: 158281585
• Molecular Formula: C59H48Br2F3N15O5
• Molecular Weight: 1263.93 g/mol
• Exact Mass: 1261.23
• IUPAC Name: 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine
• SMILES: [C-]#[N+]c1ncn2c(CCc3c(F)ccc4c3CCO4)ncc(-n3cnc(C)c3)c12.[C-]#[N+]c1ncn2c(CCc3c(F)ccc4c3CCO4)ncc(Br)c12.[C-]#[N+]c1ncn2c(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)ncc(Br)c12
• InChI: InChI=1S/C21H19BrFN5O3.C21H17FN6O.C17H12BrFN4O/c1-21(2,3)31-20(29)27(10-13-12-7-8-30-16(12)6-5-15(13)23)19-25-9-14(22)17-18(24-4)26-11-28(17)19;1-13-10-27(11-25-13)17-9-24-19(28-12-26-21(23-2)20(17)28)6-3-14-15-7-8-29-18(15)5-4-16(14)22;1-20-17-16-12(18)8-21-15(23(16)9-22-17)5-2-10-11-6-7-24-14(11)4-3-13(10)19/h5-6,9,11H,7-8,10H2,1-3H3;4-5,9-12H,3,6-8H2,1H3;3-4,8-9H,2,5-7H2
• InChIKey: GKGWQUYZVVSYQT-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 178.70 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.93
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine?

The IUPAC name of 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine (CID 158281585) is 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine.

What is the SMILES notation for 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine?

The canonical SMILES for 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine is [C-]#[N+]c1ncn2c(CCc3c(F)ccc4c3CCO4)ncc(-n3cnc(C)c3)c12.[C-]#[N+]c1ncn2c(CCc3c(F)ccc4c3CCO4)ncc(Br)c12.[C-]#[N+]c1ncn2c(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)ncc(Br)c12.

What is the InChIKey of 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine?

The InChIKey is GKGWQUYZVVSYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3.C21H17FN6O.C17H12BrFN4O/c1-21(2,3)31-20(29)27(10-13-12-7-8-30-16(12)6-5-15(13)23)19-25-9-14(22)17-18(24-4)26-11-28(17)19;1-13-10-27(11-25-13)17-9-24-19(28-12-26-21(23-2)20(17)28)6-3-14-15-7-8-29-18(15)5-4-16(14)22;1-20-17-16-12(18)8-21-15(23(16)9-22-17)5-2-10-11-6-7-24-14(11)4-3-13(10)19/h5-6,9,11H,7-8,10H2,1-3H3;4-5,9-12H,3,6-8H2,1H3;3-4,8-9H,2,5-7H2.

What are the key properties of 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine?

8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine has a molecular weight of 1263.93 g/mol, XLogP of 12.59, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyanoimidazo[1,5-c]pyrimidine;tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-1-isocyano-8-(4-methylimidazol-1-yl)imidazo[1,5-c]pyrimidine is sourced from PubChem (CID 158281585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).