6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C29H40BNO5 — CID 66601065

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H](C)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H40BNO5/c1-20-18-23(30-35-27(5,6)28(7,8)36-30)14-15-24(20)21(2)31-17-16-29(34-25(31)32,19-26(3,4)33)22-12-10-9-11-13-22/h9-15,18,21,33H,16-17,19H2,1-8H3/t21-,29?/m0/s1
InChIKeyWIZVIOZJPALPDC-TYKNXJODSA-N
MW493.45 g/mol
LogP5.25
Rot. Bonds6

About 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66601065) has the molecular formula C29H40BNO5 and a molecular weight of 493.45 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID66601065
Molecular FormulaC29H40BNO5
Molecular Weight493.45 g/mol
Exact Mass493.30
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H](C)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H40BNO5/c1-20-18-23(30-35-27(5,6)28(7,8)36-30)14-15-24(20)21(2)31-17-16-29(34-25(31)32,19-26(3,4)33)22-12-10-9-11-13-22/h9-15,18,21,33H,16-17,19H2,1-8H3/t21-,29?/m0/s1
InChIKeyWIZVIOZJPALPDC-TYKNXJODSA-N
XLogP5.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-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 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 66601065) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H](C)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is WIZVIOZJPALPDC-TYKNXJODSA-N. The full InChI is InChI=1S/C29H40BNO5/c1-20-18-23(30-35-27(5,6)28(7,8)36-30)14-15-24(20)21(2)31-17-16-29(34-25(31)32,19-26(3,4)33)22-12-10-9-11-13-22/h9-15,18,21,33H,16-17,19H2,1-8H3/t21-,29?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 493.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66601065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).