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

C29H36BN3O5 — CID 66600428

IUPAC6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1nnc(CCC2(c3ccccc3)CCN([C@@H](C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C(=O)O2)o1
InChIInChI=1S/C29H36BN3O5/c1-20(22-12-14-24(15-13-22)30-37-27(3,4)28(5,6)38-30)33-19-18-29(36-26(33)34,23-10-8-7-9-11-23)17-16-25-32-31-21(2)35-25/h7-15,20H,16-19H2,1-6H3/t20-,29?/m0/s1
InChIKeyGYVMVYRTANIIBY-OORIHMLWSA-N
MW517.44 g/mol
LogP5.11
Rot. Bonds7

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

6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66600428) has the molecular formula C29H36BN3O5 and a molecular weight of 517.44 g/mol. Its IUPAC name is 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66600428
Molecular FormulaC29H36BN3O5
Molecular Weight517.44 g/mol
Exact Mass517.27
IUPAC Name6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1nnc(CCC2(c3ccccc3)CCN([C@@H](C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C(=O)O2)o1
InChIInChI=1S/C29H36BN3O5/c1-20(22-12-14-24(15-13-22)30-37-27(3,4)28(5,6)38-30)33-19-18-29(36-26(33)34,23-10-8-7-9-11-23)17-16-25-32-31-21(2)35-25/h7-15,20H,16-19H2,1-6H3/t20-,29?/m0/s1
InChIKeyGYVMVYRTANIIBY-OORIHMLWSA-N
XLogP5.11
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66600428) is 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1nnc(CCC2(c3ccccc3)CCN([C@@H](C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C(=O)O2)o1.
What is the InChIKey of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is GYVMVYRTANIIBY-OORIHMLWSA-N. The full InChI is InChI=1S/C29H36BN3O5/c1-20(22-12-14-24(15-13-22)30-37-27(3,4)28(5,6)38-30)33-19-18-29(36-26(33)34,23-10-8-7-9-11-23)17-16-25-32-31-21(2)35-25/h7-15,20H,16-19H2,1-6H3/t20-,29?/m0/s1.
What are the key properties of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 517.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66600428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).