(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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C62H50Br2F6N14 — CID 172958515

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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 172958515) has the molecular formula C62H50Br2F6N14 and a molecular weight of 1264.98 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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 172958515
• Molecular Formula: C62H50Br2F6N14
• Molecular Weight: 1264.98 g/mol
• Exact Mass: 1262.26
• 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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: Cc1nnc2nc(N3CCCc4c(Br)cccc43)c3c(F)cc(F)cc3n12.Cc1nnc2nc(N3CCCc4c(C#CC5(C)CC5)cccc43)c3c(F)cc(F)cc3n12.N/N=C1\Cc2cc(F)cc(F)c2C(N2CCCc3c(Br)cccc32)=N1
• InChI: InChI=1S/C25H21F2N5.C19H14BrF2N5.C18H15BrF2N4/c1-15-29-30-24-28-23(22-19(27)13-17(26)14-21(22)32(15)24)31-12-4-6-18-16(5-3-7-20(18)31)8-9-25(2)10-11-25;1-10-24-25-19-23-18(17-14(22)8-11(21)9-16(17)27(10)19)26-7-3-4-12-13(20)5-2-6-15(12)26;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/h3,5,7,13-14H,4,6,10-12H2,1-2H3;2,5-6,8-9H,3-4,7H2,1H3;1,4-5,7,9H,2-3,6,8,22H2/b;;24-16+
• InChIKey: AHSREGBXZNYRQA-VBOJPVGLSA-N
• XLogP: 13.57
• TPSA: 146.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.98
LogP ≤ 5	13.57
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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 172958515) 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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(Br)cccc43)c3c(F)cc(F)cc3n12.Cc1nnc2nc(N3CCCc4c(C#CC5(C)CC5)cccc43)c3c(F)cc(F)cc3n12.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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is AHSREGBXZNYRQA-VBOJPVGLSA-N. The full InChI is InChI=1S/C25H21F2N5.C19H14BrF2N5.C18H15BrF2N4/c1-15-29-30-24-28-23(22-19(27)13-17(26)14-21(22)32(15)24)31-12-4-6-18-16(5-3-7-20(18)31)8-9-25(2)10-11-25;1-10-24-25-19-23-18(17-14(22)8-11(21)9-16(17)27(10)19)26-7-3-4-12-13(20)5-2-6-15(12)26;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/h3,5,7,13-14H,4,6,10-12H2,1-2H3;2,5-6,8-9H,3-4,7H2,1H3;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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 1264.98 g/mol, XLogP of 13.57, 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-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 172958515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).