methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate

C24H29BFNO5 — CID 123533863

IUPACmethyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate
SMILESCOC(=O)CCc1cc2c(cc1F)NC(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)CO2
InChIInChI=1S/C24H29BFNO5/c1-23(2)24(3,4)32-25(31-23)17-8-6-7-16(11-17)20-14-30-21-12-15(9-10-22(28)29-5)18(26)13-19(21)27-20/h6-8,11-13,20,27H,9-10,14H2,1-5H3
InChIKeySUMDQRZWLHEUJW-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.78
Rot. Bonds5

About methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate

methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate (PubChem CID 123533863) has the molecular formula C24H29BFNO5 and a molecular weight of 441.31 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate
PubChem CID123533863
Molecular FormulaC24H29BFNO5
Molecular Weight441.31 g/mol
Exact Mass441.21
IUPAC Namemethyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate
SMILESCOC(=O)CCc1cc2c(cc1F)NC(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)CO2
InChIInChI=1S/C24H29BFNO5/c1-23(2)24(3,4)32-25(31-23)17-8-6-7-16(11-17)20-14-30-21-12-15(9-10-22(28)29-5)18(26)13-19(21)27-20/h6-8,11-13,20,27H,9-10,14H2,1-5H3
InChIKeySUMDQRZWLHEUJW-UHFFFAOYSA-N
XLogP3.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate?
The IUPAC name of methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate (CID 123533863) is methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate.
What is the SMILES notation for methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate?
The canonical SMILES for methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate is COC(=O)CCc1cc2c(cc1F)NC(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)CO2.
What is the InChIKey of methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate?
The InChIKey is SUMDQRZWLHEUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BFNO5/c1-23(2)24(3,4)32-25(31-23)17-8-6-7-16(11-17)20-14-30-21-12-15(9-10-22(28)29-5)18(26)13-19(21)27-20/h6-8,11-13,20,27H,9-10,14H2,1-5H3.
What are the key properties of methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate?
methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate has a molecular weight of 441.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate is sourced from PubChem (CID 123533863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).