4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline

C23H20Cl2FN3 — CID 138664419

IUPAC4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCC(Cc4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)c2c1
InChIInChI=1S/C23H20Cl2FN3/c24-18-11-21-22(12-19(18)25)29-23(28-21)9-13-1-3-14(4-2-13)16-7-8-27-20-6-5-15(26)10-17(16)20/h5-8,10-14H,1-4,9H2,(H,28,29)
InChIKeyLNIINYQLNPSBPX-UHFFFAOYSA-N
MW428.34 g/mol
LogP7.07
Rot. Bonds3

About 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline

4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline (PubChem CID 138664419) has the molecular formula C23H20Cl2FN3 and a molecular weight of 428.34 g/mol. Its IUPAC name is 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline
PubChem CID138664419
Molecular FormulaC23H20Cl2FN3
Molecular Weight428.34 g/mol
Exact Mass427.10
IUPAC Name4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCC(Cc4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)c2c1
InChIInChI=1S/C23H20Cl2FN3/c24-18-11-21-22(12-19(18)25)29-23(28-21)9-13-1-3-14(4-2-13)16-7-8-27-20-6-5-15(26)10-17(16)20/h5-8,10-14H,1-4,9H2,(H,28,29)
InChIKeyLNIINYQLNPSBPX-UHFFFAOYSA-N
XLogP7.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline (CID 138664419) is 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCC(Cc4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)c2c1.
What is the InChIKey of 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline?
The InChIKey is LNIINYQLNPSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3/c24-18-11-21-22(12-19(18)25)29-23(28-21)9-13-1-3-14(4-2-13)16-7-8-27-20-6-5-15(26)10-17(16)20/h5-8,10-14H,1-4,9H2,(H,28,29).
What are the key properties of 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline?
4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline has a molecular weight of 428.34 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline is sourced from PubChem (CID 138664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).