(E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C60H43Br2F9N14 — CID 172941792

About (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

(E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 172941792) has the molecular formula C60H43Br2F9N14 and a molecular weight of 1290.89 g/mol. Its IUPAC name is (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 172941792
• Molecular Formula: C60H43Br2F9N14
• Molecular Weight: 1290.89 g/mol
• Exact Mass: 1288.20
• IUPAC Name: (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: Fc1cc(F)c2c(N3CCCc4c(Br)cccc43)nc3nncn3c2c1.Fc1cc(F)c2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2c1.N/N=C1\Cc2cc(F)cc(F)c2C(N2CCCc3c(Br)cccc32)=N1
• InChI: InChI=1S/C24H16F5N5.C18H12BrF2N5.C18H15BrF2N4/c25-15-11-17(26)20-19(12-15)34-13-30-32-22(34)31-21(20)33-10-2-4-16-14(3-1-5-18(16)33)6-7-23(8-9-23)24(27,28)29;19-12-4-1-5-14-11(12)3-2-6-25(14)17-16-13(21)7-10(20)8-15(16)26-9-22-24-18(26)23-17;19-13-4-1-5-15-12(13)3-2-6-25(15)18-17-10(8-16(23-18)24-22)7-11(20)9-14(17)21/h1,3,5,11-13H,2,4,8-10H2;1,4-5,7-9H,2-3,6H2;1,4-5,7,9H,2-3,6,8,22H2/b;;24-16+
• InChIKey: GKCPWRAJTIIGOZ-VBOJPVGLSA-N
• XLogP: 13.49
• TPSA: 146.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.89
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 172941792) is (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Fc1cc(F)c2c(N3CCCc4c(Br)cccc43)nc3nncn3c2c1.Fc1cc(F)c2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2c1.N/N=C1\Cc2cc(F)cc(F)c2C(N2CCCc3c(Br)cccc32)=N1.

What is the InChIKey of (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is GKCPWRAJTIIGOZ-VBOJPVGLSA-N. The full InChI is InChI=1S/C24H16F5N5.C18H12BrF2N5.C18H15BrF2N4/c25-15-11-17(26)20-19(12-15)34-13-30-32-22(34)31-21(20)33-10-2-4-16-14(3-1-5-18(16)33)6-7-23(8-9-23)24(27,28)29;19-12-4-1-5-14-11(12)3-2-6-25(14)17-16-13(21)7-10(20)8-15(16)26-9-22-24-18(26)23-17;19-13-4-1-5-15-12(13)3-2-6-25(15)18-17-10(8-16(23-18)24-22)7-11(20)9-14(17)21/h1,3,5,11-13H,2,4,8-10H2;1,4-5,7-9H,2-3,6H2;1,4-5,7,9H,2-3,6,8,22H2/b;;24-16+.

What are the key properties of (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

(E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 1290.89 g/mol, XLogP of 13.49, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-4H-isoquinolin-3-ylidene]hydrazine;5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 172941792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).