1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline

C19H23BFNO3 — CID 171112814

IUPAC1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline
SMILESCOc1ccc2ccnc(C(C)=C(F)B3OC(C)(C)C(C)(C)O3)c2c1
InChIInChI=1S/C19H23BFNO3/c1-12(17(21)20-24-18(2,3)19(4,5)25-20)16-15-11-14(23-6)8-7-13(15)9-10-22-16/h7-11H,1-6H3
InChIKeyVNMDIVHURZZQBX-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.58
Rot. Bonds3

About 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline

1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline (PubChem CID 171112814) has the molecular formula C19H23BFNO3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline.

Molecular Properties

Compound Name1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline
PubChem CID171112814
Molecular FormulaC19H23BFNO3
Molecular Weight343.21 g/mol
Exact Mass343.18
IUPAC Name1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline
SMILESCOc1ccc2ccnc(C(C)=C(F)B3OC(C)(C)C(C)(C)O3)c2c1
InChIInChI=1S/C19H23BFNO3/c1-12(17(21)20-24-18(2,3)19(4,5)25-20)16-15-11-14(23-6)8-7-13(15)9-10-22-16/h7-11H,1-6H3
InChIKeyVNMDIVHURZZQBX-UHFFFAOYSA-N
XLogP4.58
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline?
The IUPAC name of 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline (CID 171112814) is 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline.
What is the SMILES notation for 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline?
The canonical SMILES for 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline is COc1ccc2ccnc(C(C)=C(F)B3OC(C)(C)C(C)(C)O3)c2c1.
What is the InChIKey of 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline?
The InChIKey is VNMDIVHURZZQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFNO3/c1-12(17(21)20-24-18(2,3)19(4,5)25-20)16-15-11-14(23-6)8-7-13(15)9-10-22-16/h7-11H,1-6H3.
What are the key properties of 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline?
1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline has a molecular weight of 343.21 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-7-methoxyisoquinoline is sourced from PubChem (CID 171112814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).