7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

C22H15Cl3FN3O — CID 58542940

IUPAC7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1nc(NC(c2ccc(Cl)c(F)c2)c2ccc3cccnc3c2O)c(Cl)cc1Cl
InChIInChI=1S/C22H15Cl3FN3O/c1-11-16(24)10-17(25)22(28-11)29-19(13-5-7-15(23)18(26)9-13)14-6-4-12-3-2-8-27-20(12)21(14)30/h2-10,19,30H,1H3,(H,28,29)
InChIKeyDYINDXYFZFVDCL-UHFFFAOYSA-N
MW462.74 g/mol
LogP6.94
Rot. Bonds4

About 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58542940) has the molecular formula C22H15Cl3FN3O and a molecular weight of 462.74 g/mol. Its IUPAC name is 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID58542940
Molecular FormulaC22H15Cl3FN3O
Molecular Weight462.74 g/mol
Exact Mass461.03
IUPAC Name7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1nc(NC(c2ccc(Cl)c(F)c2)c2ccc3cccnc3c2O)c(Cl)cc1Cl
InChIInChI=1S/C22H15Cl3FN3O/c1-11-16(24)10-17(25)22(28-11)29-19(13-5-7-15(23)18(26)9-13)14-6-4-12-3-2-8-27-20(12)21(14)30/h2-10,19,30H,1H3,(H,28,29)
InChIKeyDYINDXYFZFVDCL-UHFFFAOYSA-N
XLogP6.94
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58542940) is 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is Cc1nc(NC(c2ccc(Cl)c(F)c2)c2ccc3cccnc3c2O)c(Cl)cc1Cl.
What is the InChIKey of 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is DYINDXYFZFVDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3FN3O/c1-11-16(24)10-17(25)22(28-11)29-19(13-5-7-15(23)18(26)9-13)14-6-4-12-3-2-8-27-20(12)21(14)30/h2-10,19,30H,1H3,(H,28,29).
What are the key properties of 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 462.74 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-3-fluorophenyl)-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58542940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).