7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

C18H24BNO4 — CID 123161287

IUPAC7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C3CC3)c(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)13-9-14-15(8-12(13)11-6-7-11)22-10-16(21)20(14)5/h8-9,11H,6-7,10H2,1-5H3
InChIKeyYJNLJUYFVUTDLA-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.22
Rot. Bonds2

About 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 123161287) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
PubChem CID123161287
Molecular FormulaC18H24BNO4
Molecular Weight329.21 g/mol
Exact Mass329.18
IUPAC Name7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C3CC3)c(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)13-9-14-15(8-12(13)11-6-7-11)22-10-16(21)20(14)5/h8-9,11H,6-7,10H2,1-5H3
InChIKeyYJNLJUYFVUTDLA-UHFFFAOYSA-N
XLogP2.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.22
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 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (CID 123161287) is 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(C3CC3)c(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is YJNLJUYFVUTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)13-9-14-15(8-12(13)11-6-7-11)22-10-16(21)20(14)5/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 329.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 123161287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).