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

C85H91Br3Cl2F4N12O4 — CID 160653306

IUPAC1-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
SMILESC#Cc1cccc(F)c1.CCCCBr.CCCCN1CCn2c(nc3cc(Br)ccc3c2=O)C1.CCCCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.CCCCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.Cl.Cl.O=c1c2ccc(Br)cc2nc2n1CCNC2.[2H]CF
InChIInChI=1S/2C23H22FN3O.C15H18BrN3O.C11H10BrN3O.C8H5F.C4H9Br.CH3F.2ClH/c2*1-2-3-11-26-12-13-27-22(16-26)25-21-15-18(9-10-20(21)23(27)28)8-7-17-5-4-6-19(24)14-17;1-2-3-6-18-7-8-19-14(10-18)17-13-9-11(16)4-5-12(13)15(19)20;12-7-1-2-8-9(5-7)14-10-6-13-3-4-15(10)11(8)16;1-2-7-4-3-5-8(9)6-7;1-2-3-4-5;1-2;;/h2*4-6,9-10,14-15H,2-3,11-13,16H2,1H3;4-5,9H,2-3,6-8,10H2,1H3;1-2,5,13H,3-4,6H2;1,3-6H;2-4H2,1H3;1H3;2*1H/i;;;;;;1D;;
InChIKeyORRJSZGCMUKWQI-UMMGPYKBSA-N
MW1732.36 g/mol
LogP16.56
Rot. Bonds11

About 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

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 (PubChem CID 160653306) has the molecular formula C85H91Br3Cl2F4N12O4 and a molecular weight of 1732.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160653306
Molecular FormulaC85H91Br3Cl2F4N12O4
Molecular Weight1732.36 g/mol
Exact Mass1727.42
IUPAC Name1-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
SMILESC#Cc1cccc(F)c1.CCCCBr.CCCCN1CCn2c(nc3cc(Br)ccc3c2=O)C1.CCCCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.CCCCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.Cl.Cl.O=c1c2ccc(Br)cc2nc2n1CCNC2.[2H]CF
InChIInChI=1S/2C23H22FN3O.C15H18BrN3O.C11H10BrN3O.C8H5F.C4H9Br.CH3F.2ClH/c2*1-2-3-11-26-12-13-27-22(16-26)25-21-15-18(9-10-20(21)23(27)28)8-7-17-5-4-6-19(24)14-17;1-2-3-6-18-7-8-19-14(10-18)17-13-9-11(16)4-5-12(13)15(19)20;12-7-1-2-8-9(5-7)14-10-6-13-3-4-15(10)11(8)16;1-2-7-4-3-5-8(9)6-7;1-2-3-4-5;1-2;;/h2*4-6,9-10,14-15H,2-3,11-13,16H2,1H3;4-5,9H,2-3,6-8,10H2,1H3;1-2,5,13H,3-4,6H2;1,3-6H;2-4H2,1H3;1H3;2*1H/i;;;;;;1D;;
InChIKeyORRJSZGCMUKWQI-UMMGPYKBSA-N
XLogP16.56
TPSA161.31 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.36
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc(F)c1.CCCCBr.CCCCN1CCn2c(nc3cc(Br)ccc3c2=O)C1.CCCCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.CCCCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.Cl.Cl.O=c1c2ccc(Br)cc2nc2n1CCNC2.[2H]CF.
What is the InChIKey of 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?
The InChIKey is ORRJSZGCMUKWQI-UMMGPYKBSA-N. The full InChI is InChI=1S/2C23H22FN3O.C15H18BrN3O.C11H10BrN3O.C8H5F.C4H9Br.CH3F.2ClH/c2*1-2-3-11-26-12-13-27-22(16-26)25-21-15-18(9-10-20(21)23(27)28)8-7-17-5-4-6-19(24)14-17;1-2-3-6-18-7-8-19-14(10-18)17-13-9-11(16)4-5-12(13)15(19)20;12-7-1-2-8-9(5-7)14-10-6-13-3-4-15(10)11(8)16;1-2-7-4-3-5-8(9)6-7;1-2-3-4-5;1-2;;/h2*4-6,9-10,14-15H,2-3,11-13,16H2,1H3;4-5,9H,2-3,6-8,10H2,1H3;1-2,5,13H,3-4,6H2;1,3-6H;2-4H2,1H3;1H3;2*1H/i;;;;;;1D;;.
What are the key properties of 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?
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 has a molecular weight of 1732.36 g/mol, XLogP of 16.56, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160653306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).