4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile

C23H21Cl2FN4O2 — CID 139443770

IUPAC4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C)CC1
InChIInChI=1S/C23H21Cl2FN4O2/c1-30-7-5-14(6-8-30)32-20-9-15-18(10-19(20)31-2)28-12-13(11-27)23(15)29-17-4-3-16(24)21(25)22(17)26/h3-4,9-10,12,14H,5-8H2,1-2H3,(H,28,29)
InChIKeyRPBQWWCUSMNPBV-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.78
Rot. Bonds5

About 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile

4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 139443770) has the molecular formula C23H21Cl2FN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
PubChem CID139443770
Molecular FormulaC23H21Cl2FN4O2
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C)CC1
InChIInChI=1S/C23H21Cl2FN4O2/c1-30-7-5-14(6-8-30)32-20-9-15-18(10-19(20)31-2)28-12-13(11-27)23(15)29-17-4-3-16(24)21(25)22(17)26/h3-4,9-10,12,14H,5-8H2,1-2H3,(H,28,29)
InChIKeyRPBQWWCUSMNPBV-UHFFFAOYSA-N
XLogP5.78
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 139443770) is 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C)CC1.
What is the InChIKey of 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The InChIKey is RPBQWWCUSMNPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O2/c1-30-7-5-14(6-8-30)32-20-9-15-18(10-19(20)31-2)28-12-13(11-27)23(15)29-17-4-3-16(24)21(25)22(17)26/h3-4,9-10,12,14H,5-8H2,1-2H3,(H,28,29).
What are the key properties of 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 475.35 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 139443770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).