(3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride

C85H97BBr2ClF8N13O8 — CID 158859727

IUPAC(3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride
SMILESC#Cc1cccc(F)c1.COC1=NCCCCC1.C[O+](C)C.Cl.FB(F)F.Nc1cc(Br)cnc1OC=O.O=C1CCCCCN1.O=c1c2ncc(Br)cc2nc2n1CCCCC2.O=c1c2ncc(C#Cc3cccc(F)c3)cc2nc2n1CCCCC2.O=c1c2ncc(C#Cc3cccc(F)c3)cc2nc2n1CCCCC2.[2H]CC.[2H]CF.[F-]
InChIInChI=1S/2C20H16FN3O.C12H12BrN3O.C8H5F.C7H13NO.C6H5BrN2O2.C6H11NO.C3H9O.C2H6.CH3F.BF3.ClH.FH/c2*21-16-6-4-5-14(11-16)8-9-15-12-17-19(22-13-15)20(25)24-10-3-1-2-7-18(24)23-17;13-8-6-9-11(14-7-8)12(17)16-5-3-1-2-4-10(16)15-9;1-2-7-4-3-5-8(9)6-7;1-9-7-5-3-2-4-6-8-7;7-4-1-5(8)6(9-2-4)11-3-10;8-6-4-2-1-3-5-7-6;1-4(2)3;2*1-2;2-1(3)4;;/h2*4-6,11-13H,1-3,7,10H2;6-7H,1-5H2;1,3-6H;2-6H2,1H3;1-3H,8H2;1-5H2,(H,7,8);1-3H3;1-2H3;1H3;;2*1H/q;;;;;;;+1;;;;;/p-1/i;;;;;;;;2*1D;;;
InChIKeyFTSWLCDCSLNGGR-GCYIKMCASA-M
MW1788.86 g/mol
LogP13.79
Rot. Bonds2

About (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride

(3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride (PubChem CID 158859727) has the molecular formula C85H97BBr2ClF8N13O8 and a molecular weight of 1788.86 g/mol. Its IUPAC name is (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride.

Molecular Properties

Compound Name(3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride
PubChem CID158859727
Molecular FormulaC85H97BBr2ClF8N13O8
Molecular Weight1788.86 g/mol
Exact Mass1785.57
IUPAC Name(3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride
SMILESC#Cc1cccc(F)c1.COC1=NCCCCC1.C[O+](C)C.Cl.FB(F)F.Nc1cc(Br)cnc1OC=O.O=C1CCCCCN1.O=c1c2ncc(Br)cc2nc2n1CCCCC2.O=c1c2ncc(C#Cc3cccc(F)c3)cc2nc2n1CCCCC2.O=c1c2ncc(C#Cc3cccc(F)c3)cc2nc2n1CCCCC2.[2H]CC.[2H]CF.[F-]
InChIInChI=1S/2C20H16FN3O.C12H12BrN3O.C8H5F.C7H13NO.C6H5BrN2O2.C6H11NO.C3H9O.C2H6.CH3F.BF3.ClH.FH/c2*21-16-6-4-5-14(11-16)8-9-15-12-17-19(22-13-15)20(25)24-10-3-1-2-7-18(24)23-17;13-8-6-9-11(14-7-8)12(17)16-5-3-1-2-4-10(16)15-9;1-2-7-4-3-5-8(9)6-7;1-9-7-5-3-2-4-6-8-7;7-4-1-5(8)6(9-2-4)11-3-10;8-6-4-2-1-3-5-7-6;1-4(2)3;2*1-2;2-1(3)4;;/h2*4-6,11-13H,1-3,7,10H2;6-7H,1-5H2;1,3-6H;2-6H2,1H3;1-3H,8H2;1-5H2,(H,7,8);1-3H3;1-2H3;1H3;;2*1H/q;;;;;;;+1;;;;;/p-1/i;;;;;;;;2*1D;;;
InChIKeyFTSWLCDCSLNGGR-GCYIKMCASA-M
XLogP13.79
TPSA261.94 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.86
LogP ≤ 513.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride with MolForge

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Related Compounds

6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574559
3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
CID 160661502
2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride
CID 159215604
3-bromoprop-1-ene;9-bromo-2-prop-2-enyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;9-bromo-1,2,3,4-tetrahydropyrazino[2,1-b]quinazolin-6-one;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;9-[2-(3-fluorophenyl)ethynyl]-2-prop-2-enyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one
CID 161492969
1-bromobutane;9-bromo-2-butyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;9-bromo-1,2,3,4-tetrahydropyrazino[2,1-b]quinazolin-6-one;bis(2-butyl-9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one);deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;dihydrochloride
CID 160653306
6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
CID 123302834
9-bromo-3-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazocino[8,1-b]quinazolin-12-one;11-bromo-3-methyl-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one;1-ethynyl-4-fluorobenzene;9-[2-(4-fluorophenyl)ethynyl]-3-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazocino[8,1-b]quinazolin-12-one;11-[2-(4-fluorophenyl)ethynyl]-3-methyl-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one;dihydrochloride
CID 161377842
8-bromo-3-methyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one;1-ethynyl-4-fluorobenzene;8-[2-(4-fluorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 158590042
8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one
CID 160975152
13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
CID 134243580
8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile
CID 158163101
2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
CID 169427170

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride?
The IUPAC name of (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride (CID 158859727) is (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride.
What is the SMILES notation for (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride?
The canonical SMILES for (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride is C#Cc1cccc(F)c1.COC1=NCCCCC1.C[O+](C)C.Cl.FB(F)F.Nc1cc(Br)cnc1OC=O.O=C1CCCCCN1.O=c1c2ncc(Br)cc2nc2n1CCCCC2.O=c1c2ncc(C#Cc3cccc(F)c3)cc2nc2n1CCCCC2.O=c1c2ncc(C#Cc3cccc(F)c3)cc2nc2n1CCCCC2.[2H]CC.[2H]CF.[F-].
What is the InChIKey of (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride?
The InChIKey is FTSWLCDCSLNGGR-GCYIKMCASA-M. The full InChI is InChI=1S/2C20H16FN3O.C12H12BrN3O.C8H5F.C7H13NO.C6H5BrN2O2.C6H11NO.C3H9O.C2H6.CH3F.BF3.ClH.FH/c2*21-16-6-4-5-14(11-16)8-9-15-12-17-19(22-13-15)20(25)24-10-3-1-2-7-18(24)23-17;13-8-6-9-11(14-7-8)12(17)16-5-3-1-2-4-10(16)15-9;1-2-7-4-3-5-8(9)6-7;1-9-7-5-3-2-4-6-8-7;7-4-1-5(8)6(9-2-4)11-3-10;8-6-4-2-1-3-5-7-6;1-4(2)3;2*1-2;2-1(3)4;;/h2*4-6,11-13H,1-3,7,10H2;6-7H,1-5H2;1,3-6H;2-6H2,1H3;1-3H,8H2;1-5H2,(H,7,8);1-3H3;1-2H3;1H3;;2*1H/q;;;;;;;+1;;;;;/p-1/i;;;;;;;;2*1D;;;.
What are the key properties of (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride?
(3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride has a molecular weight of 1788.86 g/mol, XLogP of 13.79, 2 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-pyridinyl) formate;azepan-2-one;6-bromo-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;deuterioethane;deuterio(fluoro)methane;1-ethynyl-3-fluorobenzene;bis(6-[2-(3-fluorophenyl)ethynyl]-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one);7-methoxy-3,4,5,6-tetrahydro-2H-azepine;trifluoroborane;trimethyloxidanium;fluoride;hydrochloride is sourced from PubChem (CID 158859727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).