(2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate

C21H14ClFN2O2 — CID 18289448

IUPAC(2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2cc(F)ccc2cc1C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H14ClFN2O2/c1-12-17(9-14-6-7-16(23)10-19(14)24-12)21(26)27-11-15-8-13-4-2-3-5-18(13)25-20(15)22/h2-10H,11H2,1H3
InChIKeyUBWNCTCRCFAYQZ-UHFFFAOYSA-N
MW380.81 g/mol
LogP5.24
Rot. Bonds3

About (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate

(2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate (PubChem CID 18289448) has the molecular formula C21H14ClFN2O2 and a molecular weight of 380.81 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
PubChem CID18289448
Molecular FormulaC21H14ClFN2O2
Molecular Weight380.81 g/mol
Exact Mass380.07
IUPAC Name(2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2cc(F)ccc2cc1C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H14ClFN2O2/c1-12-17(9-14-6-7-16(23)10-19(14)24-12)21(26)27-11-15-8-13-4-2-3-5-18(13)25-20(15)22/h2-10H,11H2,1H3
InChIKeyUBWNCTCRCFAYQZ-UHFFFAOYSA-N
XLogP5.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.81
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate 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 (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate (CID 18289448) is (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate is Cc1nc2cc(F)ccc2cc1C(=O)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The InChIKey is UBWNCTCRCFAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2/c1-12-17(9-14-6-7-16(23)10-19(14)24-12)21(26)27-11-15-8-13-4-2-3-5-18(13)25-20(15)22/h2-10H,11H2,1H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate?
(2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate has a molecular weight of 380.81 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 18289448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).