6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride

C35H30BrClF2N8 — CID 90112415

IUPAC6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride
SMILESC[C@@H](Nc1cnc2cc(-c3cn[nH]c3)ccc2n1)c1cccc(F)c1.C[C@@H](Nc1cnc2cc(Br)ccc2n1)c1cccc(F)c1.Cl
InChIInChI=1S/C19H16FN5.C16H13BrFN3.ClH/c1-12(13-3-2-4-16(20)7-13)24-19-11-21-18-8-14(5-6-17(18)25-19)15-9-22-23-10-15;1-10(11-3-2-4-13(18)7-11)20-16-9-19-15-8-12(17)5-6-14(15)21-16;/h2-12H,1H3,(H,22,23)(H,24,25);2-10H,1H3,(H,20,21);1H/t12-;10-;/m11./s1
InChIKeyFUNYTTINABJYNX-HQLSWJFNSA-N
MW716.03 g/mol
LogP9.46
Rot. Bonds7

About 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride

6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride (PubChem CID 90112415) has the molecular formula C35H30BrClF2N8 and a molecular weight of 716.03 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride
PubChem CID90112415
Molecular FormulaC35H30BrClF2N8
Molecular Weight716.03 g/mol
Exact Mass714.14
IUPAC Name6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride
SMILESC[C@@H](Nc1cnc2cc(-c3cn[nH]c3)ccc2n1)c1cccc(F)c1.C[C@@H](Nc1cnc2cc(Br)ccc2n1)c1cccc(F)c1.Cl
InChIInChI=1S/C19H16FN5.C16H13BrFN3.ClH/c1-12(13-3-2-4-16(20)7-13)24-19-11-21-18-8-14(5-6-17(18)25-19)15-9-22-23-10-15;1-10(11-3-2-4-13(18)7-11)20-16-9-19-15-8-12(17)5-6-14(15)21-16;/h2-12H,1H3,(H,22,23)(H,24,25);2-10H,1H3,(H,20,21);1H/t12-;10-;/m11./s1
InChIKeyFUNYTTINABJYNX-HQLSWJFNSA-N
XLogP9.46
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.03
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride?
The IUPAC name of 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride (CID 90112415) is 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride?
The canonical SMILES for 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride is C[C@@H](Nc1cnc2cc(-c3cn[nH]c3)ccc2n1)c1cccc(F)c1.C[C@@H](Nc1cnc2cc(Br)ccc2n1)c1cccc(F)c1.Cl.
What is the InChIKey of 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride?
The InChIKey is FUNYTTINABJYNX-HQLSWJFNSA-N. The full InChI is InChI=1S/C19H16FN5.C16H13BrFN3.ClH/c1-12(13-3-2-4-16(20)7-13)24-19-11-21-18-8-14(5-6-17(18)25-19)15-9-22-23-10-15;1-10(11-3-2-4-13(18)7-11)20-16-9-19-15-8-12(17)5-6-14(15)21-16;/h2-12H,1H3,(H,22,23)(H,24,25);2-10H,1H3,(H,20,21);1H/t12-;10-;/m11./s1.
What are the key properties of 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride?
6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride has a molecular weight of 716.03 g/mol, XLogP of 9.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]quinoxalin-2-amine;N-[(1R)-1-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;hydrochloride is sourced from PubChem (CID 90112415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).