6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C108H93BF4N20O11 — CID 159891715

IUPAC6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc4c3COB4O)ncc2c1.N#Cc1c[nH]c2ncccc12.[C-]#[N+]c1cn(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)c2ncccc12
InChIInChI=1S/2C27H24FN5O3.C27H22FN5O2.C19H18BFN2O3.C8H5N3/c2*1-27(2,3)16-10-15-12-31-33(26(36)23(15)20(28)11-16)22-8-4-7-21(19(22)14-34)32-13-18(24(29)35)17-6-5-9-30-25(17)32;1-27(2,3)17-11-16-13-31-33(26(35)24(16)20(28)12-17)23-9-5-8-22(19(23)15-34)32-14-21(29-4)18-7-6-10-30-25(18)32;1-19(2,3)12-7-11-9-22-23(18(24)17(11)15(21)8-12)16-6-4-5-14-13(16)10-26-20(14)25;9-4-6-5-11-8-7(6)2-1-3-10-8/h2*4-13,34H,14H2,1-3H3,(H2,29,35);5-14,34H,15H2,1-3H3;4-9,25H,10H2,1-3H3;1-3,5H,(H,10,11)
InChIKeyNUVIXMHPKGZBLA-UHFFFAOYSA-N
MW1933.86 g/mol
LogP16.18
Rot. Bonds12

About 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 159891715) has the molecular formula C108H93BF4N20O11 and a molecular weight of 1933.86 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID159891715
Molecular FormulaC108H93BF4N20O11
Molecular Weight1933.86 g/mol
Exact Mass1932.74
IUPAC Name6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc4c3COB4O)ncc2c1.N#Cc1c[nH]c2ncccc12.[C-]#[N+]c1cn(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)c2ncccc12
InChIInChI=1S/2C27H24FN5O3.C27H22FN5O2.C19H18BFN2O3.C8H5N3/c2*1-27(2,3)16-10-15-12-31-33(26(36)23(15)20(28)11-16)22-8-4-7-21(19(22)14-34)32-13-18(24(29)35)17-6-5-9-30-25(17)32;1-27(2,3)17-11-16-13-31-33(26(35)24(16)20(28)12-17)23-9-5-8-22(19(23)15-34)32-14-21(29-4)18-7-6-10-30-25(18)32;1-19(2,3)12-7-11-9-22-23(18(24)17(11)15(21)8-12)16-6-4-5-14-13(16)10-26-20(14)25;9-4-6-5-11-8-7(6)2-1-3-10-8/h2*4-13,34H,14H2,1-3H3,(H2,29,35);5-14,34H,15H2,1-3H3;4-9,25H,10H2,1-3H3;1-3,5H,(H,10,11)
InChIKeyNUVIXMHPKGZBLA-UHFFFAOYSA-N
XLogP16.18
TPSA426.18 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001933.86
LogP ≤ 516.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 159891715) is 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc4c3COB4O)ncc2c1.N#Cc1c[nH]c2ncccc12.[C-]#[N+]c1cn(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)c2ncccc12.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is NUVIXMHPKGZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24FN5O3.C27H22FN5O2.C19H18BFN2O3.C8H5N3/c2*1-27(2,3)16-10-15-12-31-33(26(36)23(15)20(28)11-16)22-8-4-7-21(19(22)14-34)32-13-18(24(29)35)17-6-5-9-30-25(17)32;1-27(2,3)17-11-16-13-31-33(26(35)24(16)20(28)12-17)23-9-5-8-22(19(23)15-34)32-14-21(29-4)18-7-6-10-30-25(18)32;1-19(2,3)12-7-11-9-22-23(18(24)17(11)15(21)8-12)16-6-4-5-14-13(16)10-26-20(14)25;9-4-6-5-11-8-7(6)2-1-3-10-8/h2*4-13,34H,14H2,1-3H3,(H2,29,35);5-14,34H,15H2,1-3H3;4-9,25H,10H2,1-3H3;1-3,5H,(H,10,11).
What are the key properties of 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 1933.86 g/mol, XLogP of 16.18, 12 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-(3-isocyanopyrrolo[2,3-b]pyridin-1-yl)phenyl]phthalazin-1-one;bis(1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 159891715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).