7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one

C26H30BClFNO3 — CID 174238402

IUPAC7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C(C2CC2)N2CCc3c(B4OC(C)(C)C(C)(C)O4)cc(Cl)cc3C2=O)ccc1F
InChIInChI=1S/C26H30BClFNO3/c1-15-12-17(8-9-22(15)29)23(16-6-7-16)30-11-10-19-20(24(30)31)13-18(28)14-21(19)27-32-25(2,3)26(4,5)33-27/h8-9,12-14,16,23H,6-7,10-11H2,1-5H3
InChIKeyZREHHWDYRYKBEJ-UHFFFAOYSA-N
MW469.79 g/mol
LogP5.24
Rot. Bonds4

About 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one

7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 174238402) has the molecular formula C26H30BClFNO3 and a molecular weight of 469.79 g/mol. Its IUPAC name is 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID174238402
Molecular FormulaC26H30BClFNO3
Molecular Weight469.79 g/mol
Exact Mass469.20
IUPAC Name7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C(C2CC2)N2CCc3c(B4OC(C)(C)C(C)(C)O4)cc(Cl)cc3C2=O)ccc1F
InChIInChI=1S/C26H30BClFNO3/c1-15-12-17(8-9-22(15)29)23(16-6-7-16)30-11-10-19-20(24(30)31)13-18(28)14-21(19)27-32-25(2,3)26(4,5)33-27/h8-9,12-14,16,23H,6-7,10-11H2,1-5H3
InChIKeyZREHHWDYRYKBEJ-UHFFFAOYSA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.79
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one 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 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one (CID 174238402) is 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one is Cc1cc(C(C2CC2)N2CCc3c(B4OC(C)(C)C(C)(C)O4)cc(Cl)cc3C2=O)ccc1F.
What is the InChIKey of 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZREHHWDYRYKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BClFNO3/c1-15-12-17(8-9-22(15)29)23(16-6-7-16)30-11-10-19-20(24(30)31)13-18(28)14-21(19)27-32-25(2,3)26(4,5)33-27/h8-9,12-14,16,23H,6-7,10-11H2,1-5H3.
What are the key properties of 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one?
7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 469.79 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 174238402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).