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

C59H55Br3F3N9O3 — CID 161492969

IUPAC3-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
SMILESC#Cc1cccc(F)c1.C=CCBr.C=CCN1CCn2c(nc3cc(Br)ccc3c2=O)C1.C=CCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.O=c1c2ccc(Br)cc2nc2n1CCNC2.[2H]CF
InChIInChI=1S/C22H18FN3O.C14H14BrN3O.C11H10BrN3O.C8H5F.C3H5Br.CH3F/c1-2-10-25-11-12-26-21(15-25)24-20-14-17(8-9-19(20)22(26)27)7-6-16-4-3-5-18(23)13-16;1-2-5-17-6-7-18-13(9-17)16-12-8-10(15)3-4-11(12)14(18)19;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;1-2/h2-5,8-9,13-14H,1,10-12,15H2;2-4,8H,1,5-7,9H2;1-2,5,13H,3-4,6H2;1,3-6H;2H,1,3H2;1H3/i;;;;;1D
InChIKeyWFVHLQIQOQODLA-WTMQMJMGSA-N
MW1235.86 g/mol
LogP10.32
Rot. Bonds5

About 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

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 (PubChem CID 161492969) has the molecular formula C59H55Br3F3N9O3 and a molecular weight of 1235.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID161492969
Molecular FormulaC59H55Br3F3N9O3
Molecular Weight1235.86 g/mol
Exact Mass1232.20
IUPAC Name3-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
SMILESC#Cc1cccc(F)c1.C=CCBr.C=CCN1CCn2c(nc3cc(Br)ccc3c2=O)C1.C=CCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.O=c1c2ccc(Br)cc2nc2n1CCNC2.[2H]CF
InChIInChI=1S/C22H18FN3O.C14H14BrN3O.C11H10BrN3O.C8H5F.C3H5Br.CH3F/c1-2-10-25-11-12-26-21(15-25)24-20-14-17(8-9-19(20)22(26)27)7-6-16-4-3-5-18(23)13-16;1-2-5-17-6-7-18-13(9-17)16-12-8-10(15)3-4-11(12)14(18)19;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;1-2/h2-5,8-9,13-14H,1,10-12,15H2;2-4,8H,1,5-7,9H2;1-2,5,13H,3-4,6H2;1,3-6H;2H,1,3H2;1H3/i;;;;;1D
InChIKeyWFVHLQIQOQODLA-WTMQMJMGSA-N
XLogP10.32
TPSA123.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.86
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc(F)c1.C=CCBr.C=CCN1CCn2c(nc3cc(Br)ccc3c2=O)C1.C=CCN1CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.O=c1c2ccc(Br)cc2nc2n1CCNC2.[2H]CF.
What is the InChIKey of 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?
The InChIKey is WFVHLQIQOQODLA-WTMQMJMGSA-N. The full InChI is InChI=1S/C22H18FN3O.C14H14BrN3O.C11H10BrN3O.C8H5F.C3H5Br.CH3F/c1-2-10-25-11-12-26-21(15-25)24-20-14-17(8-9-19(20)22(26)27)7-6-16-4-3-5-18(23)13-16;1-2-5-17-6-7-18-13(9-17)16-12-8-10(15)3-4-11(12)14(18)19;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;1-2/h2-5,8-9,13-14H,1,10-12,15H2;2-4,8H,1,5-7,9H2;1-2,5,13H,3-4,6H2;1,3-6H;2H,1,3H2;1H3/i;;;;;1D.
What are the key properties of 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?
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 has a molecular weight of 1235.86 g/mol, XLogP of 10.32, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161492969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).