1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium

C₄₈H₄₅ClFN₁₄O₂+ — CID 142311471

About 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium

1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium (PubChem CID 142311471) has the molecular formula C₄₈H₄₅ClFN₁₄O₂+ and a molecular weight of 904.43 g/mol. Its IUPAC name is 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium.

Molecular Properties

• Compound Name: 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium
• PubChem CID: 142311471
• Molecular Formula: C₄₈H₄₅ClFN₁₄O₂+
• Molecular Weight: 904.43 g/mol
• Exact Mass: 903.35
• IUPAC Name: 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium
• SMILES: [H]/N=C(\N/C(C)=[NH+]/c1cccc2c(-n3c(C)nc4c(-c5nnc(C)[nH]5)cc(N5CCOCC5)cc43)ccnc12)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1ccnc2c(Cl)cc(F)cc12
• InChI: InChI=1S/C48H44ClFN14O2/c1-26(55-47(51)35-22-31(61-12-16-65-17-13-61)24-41-45(35)57-28(3)64(41)40-9-10-52-43-34(40)20-30(50)21-37(43)49)54-38-7-5-6-33-39(8-11-53-44(33)38)63-29(4)58-46-36(48-56-27(2)59-60-48)23-32(25-42(46)63)62-14-18-66-19-15-62/h5-11,20-25H,12-19H2,1-4H3,(H2,51,54,55)(H,56,59,60)/p+1
• InChIKey: ZLFOVFVMOSECHO-UHFFFAOYSA-O
• XLogP: 6.38
• TPSA: 177.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.43
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium?

The IUPAC name of 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium (CID 142311471) is 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium.

What is the SMILES notation for 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium?

The canonical SMILES for 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium is [H]/N=C(\N/C(C)=[NH+]/c1cccc2c(-n3c(C)nc4c(-c5nnc(C)[nH]5)cc(N5CCOCC5)cc43)ccnc12)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1ccnc2c(Cl)cc(F)cc12.

What is the InChIKey of 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium?

The InChIKey is ZLFOVFVMOSECHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H44ClFN14O2/c1-26(55-47(51)35-22-31(61-12-16-65-17-13-61)24-41-45(35)57-28(3)64(41)40-9-10-52-43-34(40)20-30(50)21-37(43)49)54-38-7-5-6-33-39(8-11-53-44(33)38)63-29(4)58-46-36(48-56-27(2)59-60-48)23-32(25-42(46)63)62-14-18-66-19-15-62/h5-11,20-25H,12-19H2,1-4H3,(H2,51,54,55)(H,56,59,60)/p+1.

What are the key properties of 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium?

1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium has a molecular weight of 904.43 g/mol, XLogP of 6.38, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(8-chloro-6-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidoyl]amino]ethylidene-[4-[2-methyl-4-(5-methyl-4H-1,2,4-triazol-3-yl)-6-morpholin-4-ylbenzimidazol-1-yl]quinolin-8-yl]azanium is sourced from PubChem (CID 142311471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142311471 — identifiers, structure, computed properties (public domain)

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