(5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one

C42H46BBrN6O12 — CID 158594986

IUPAC(5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3CCOC3=O)nc2)OC1(C)C.O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(N3CCOC3=O)nc2)cc1.O=C1O[C@@H](CO)CN1c1ccc(Br)cc1
InChIInChI=1S/C18H17N3O5.C14H19BN2O4.C10H10BrNO3/c22-11-15-10-21(18(24)26-15)14-4-1-12(2-5-14)13-3-6-16(19-9-13)20-7-8-25-17(20)23;1-13(2)14(3,4)21-15(20-13)10-5-6-11(16-9-10)17-7-8-19-12(17)18;11-7-1-3-8(4-2-7)12-5-9(6-13)15-10(12)14/h1-6,9,15,22H,7-8,10-11H2;5-6,9H,7-8H2,1-4H3;1-4,9,13H,5-6H2/t15-;;9-/m1.1/s1
InChIKeyHUXMJQZPBDTZQD-HAJIHWFTSA-N
MW917.58 g/mol
LogP5.13
Rot. Bonds8

About (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one

(5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 158594986) has the molecular formula C42H46BBrN6O12 and a molecular weight of 917.58 g/mol. Its IUPAC name is (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID158594986
Molecular FormulaC42H46BBrN6O12
Molecular Weight917.58 g/mol
Exact Mass916.25
IUPAC Name(5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3CCOC3=O)nc2)OC1(C)C.O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(N3CCOC3=O)nc2)cc1.O=C1O[C@@H](CO)CN1c1ccc(Br)cc1
InChIInChI=1S/C18H17N3O5.C14H19BN2O4.C10H10BrNO3/c22-11-15-10-21(18(24)26-15)14-4-1-12(2-5-14)13-3-6-16(19-9-13)20-7-8-25-17(20)23;1-13(2)14(3,4)21-15(20-13)10-5-6-11(16-9-10)17-7-8-19-12(17)18;11-7-1-3-8(4-2-7)12-5-9(6-13)15-10(12)14/h1-6,9,15,22H,7-8,10-11H2;5-6,9H,7-8H2,1-4H3;1-4,9,13H,5-6H2/t15-;;9-/m1.1/s1
InChIKeyHUXMJQZPBDTZQD-HAJIHWFTSA-N
XLogP5.13
TPSA202.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one (CID 158594986) is (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one is CC1(C)OB(c2ccc(N3CCOC3=O)nc2)OC1(C)C.O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(N3CCOC3=O)nc2)cc1.O=C1O[C@@H](CO)CN1c1ccc(Br)cc1.
What is the InChIKey of (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is HUXMJQZPBDTZQD-HAJIHWFTSA-N. The full InChI is InChI=1S/C18H17N3O5.C14H19BN2O4.C10H10BrNO3/c22-11-15-10-21(18(24)26-15)14-4-1-12(2-5-14)13-3-6-16(19-9-13)20-7-8-25-17(20)23;1-13(2)14(3,4)21-15(20-13)10-5-6-11(16-9-10)17-7-8-19-12(17)18;11-7-1-3-8(4-2-7)12-5-9(6-13)15-10(12)14/h1-6,9,15,22H,7-8,10-11H2;5-6,9H,7-8H2,1-4H3;1-4,9,13H,5-6H2/t15-;;9-/m1.1/s1.
What are the key properties of (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one?
(5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 917.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(hydroxymethyl)-3-[4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one;3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158594986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).