(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C22H24BClFNO3 — CID 90077998

IUPAC(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCC1(C)OB(c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)OC1(C)C
InChIInChI=1S/C22H24BClFNO3/c1-21(2)22(3,4)29-23(28-21)15-10-11-18-14(13-15)7-6-12-26(18)20(27)19-16(24)8-5-9-17(19)25/h5,8-11,13H,6-7,12H2,1-4H3
InChIKeyOSDPBOWECBLVSM-UHFFFAOYSA-N
MW415.70 g/mol
LogP4.37
Rot. Bonds2

About (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 90077998) has the molecular formula C22H24BClFNO3 and a molecular weight of 415.70 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID90077998
Molecular FormulaC22H24BClFNO3
Molecular Weight415.70 g/mol
Exact Mass415.15
IUPAC Name(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCC1(C)OB(c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)OC1(C)C
InChIInChI=1S/C22H24BClFNO3/c1-21(2)22(3,4)29-23(28-21)15-10-11-18-14(13-15)7-6-12-26(18)20(27)19-16(24)8-5-9-17(19)25/h5,8-11,13H,6-7,12H2,1-4H3
InChIKeyOSDPBOWECBLVSM-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone 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-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 90077998) is (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is CC1(C)OB(c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)OC1(C)C.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is OSDPBOWECBLVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BClFNO3/c1-21(2)22(3,4)29-23(28-21)15-10-11-18-14(13-15)7-6-12-26(18)20(27)19-16(24)8-5-9-17(19)25/h5,8-11,13H,6-7,12H2,1-4H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 415.70 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 90077998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).