5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one

C59H72Br4Cl2F2N8O10 — CID 159627143

About 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one

5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one (PubChem CID 159627143) has the molecular formula C59H72Br4Cl2F2N8O10 and a molecular weight of 1481.79 g/mol. Its IUPAC name is 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one.

Molecular Properties

• Compound Name: 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one
• PubChem CID: 159627143
• Molecular Formula: C59H72Br4Cl2F2N8O10
• Molecular Weight: 1481.79 g/mol
• Exact Mass: 1476.15
• IUPAC Name: 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one
• SMILES: BrCC1(CBr)COCOC1.CC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cc(F)ccc3CO)c2)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(c2)CC2(COCOC2)CN(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1.OCC(CO)(CBr)CBr
• InChI: InChI=1S/C27H30ClFN4O4.C21H22ClFN4O2.C6H10Br2O2.C5H10Br2O2/c1-17(2)31-25-7-22(23(28)8-30-25)20-6-24-26(35)33(9-19-5-21(29)4-3-18(19)11-34)13-27(12-32(24)10-20)14-36-16-37-15-27;1-12(2)27-20-7-17(18(22)10-25-20)15-6-19(24-9-15)21(29)26-8-14-5-16(23)4-3-13(14)11-28;7-1-6(2-8)3-9-5-10-4-6;6-1-5(2-7,3-8)4-9/h3-8,10,17,34H,9,11-16H2,1-2H3,(H,30,31);3-7,9-10,12,24,28H,8,11H2,1-2H3,(H,25,27)(H,26,29);1-5H2;8-9H,1-4H2
• InChIKey: MOQJXDDZSTXKBT-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 237.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1481.79
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one?

The IUPAC name of 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one (CID 159627143) is 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one.

What is the SMILES notation for 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one?

The canonical SMILES for 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one is BrCC1(CBr)COCOC1.CC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cc(F)ccc3CO)c2)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(c2)CC2(COCOC2)CN(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1.OCC(CO)(CBr)CBr.

What is the InChIKey of 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one?

The InChIKey is MOQJXDDZSTXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4.C21H22ClFN4O2.C6H10Br2O2.C5H10Br2O2/c1-17(2)31-25-7-22(23(28)8-30-25)20-6-24-26(35)33(9-19-5-21(29)4-3-18(19)11-34)13-27(12-32(24)10-20)14-36-16-37-15-27;1-12(2)27-20-7-17(18(22)10-25-20)15-6-19(24-9-15)21(29)26-8-14-5-16(23)4-3-13(14)11-28;7-1-6(2-8)3-9-5-10-4-6;6-1-5(2-7,3-8)4-9/h3-8,10,17,34H,9,11-16H2,1-2H3,(H,30,31);3-7,9-10,12,24,28H,8,11H2,1-2H3,(H,25,27)(H,26,29);1-5H2;8-9H,1-4H2.

What are the key properties of 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one?

5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one has a molecular weight of 1481.79 g/mol, XLogP of 10.93, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one is sourced from PubChem (CID 159627143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).