1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C18H26BNO4 — CID 144636870

IUPAC1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccccc2C(=O)N2CCCOCC2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-9-6-5-8-14(15)16(21)20-10-7-12-22-13-11-20/h5-6,8-9H,7,10-13H2,1-4H3
InChIKeyRDTGBMXAVBWBMW-UHFFFAOYSA-N
MW331.22 g/mol
LogP1.85
Rot. Bonds2

About 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 144636870) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID144636870
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Name1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccccc2C(=O)N2CCCOCC2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-9-6-5-8-14(15)16(21)20-10-7-12-22-13-11-20/h5-6,8-9H,7,10-13H2,1-4H3
InChIKeyRDTGBMXAVBWBMW-UHFFFAOYSA-N
XLogP1.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 169452148
[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 91820756
(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 107722952
[2-(1-hydroxycyclohexyl)phenyl]-morpholin-4-ylmethanone
CID 141436193
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
(2,3-diaminophenyl)-morpholin-4-ylmethanone
CID 54188281
[2-(methylamino)quinolin-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 62968729
(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55152751
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
(2-aminoquinolin-4-yl)-(1,4-oxazepan-4-yl)methanone
CID 62967322
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62968689

Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 144636870) is 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccccc2C(=O)N2CCCOCC2)OC1(C)C.
What is the InChIKey of 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is RDTGBMXAVBWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-9-6-5-8-14(15)16(21)20-10-7-12-22-13-11-20/h5-6,8-9H,7,10-13H2,1-4H3.
What are the key properties of 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 331.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 144636870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).