(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C21H21F2N3O6 — CID 59531581

IUPAC(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1ccccc1O)N1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CCO1
InChIInChI=1S/C21H21F2N3O6/c22-16-9-13(25-11-14(12-27)32-21(25)30)10-17(23)19(16)24-5-6-26(31-8-7-24)20(29)15-3-1-2-4-18(15)28/h1-4,9-10,14,27-28H,5-8,11-12H2/t14-/m1/s1
InChIKeyJZZNLQSVPGQSJR-CQSZACIVSA-N
MW449.41 g/mol
LogP1.88
Rot. Bonds4

About (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 59531581) has the molecular formula C21H21F2N3O6 and a molecular weight of 449.41 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID59531581
Molecular FormulaC21H21F2N3O6
Molecular Weight449.41 g/mol
Exact Mass449.14
IUPAC Name(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1ccccc1O)N1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CCO1
InChIInChI=1S/C21H21F2N3O6/c22-16-9-13(25-11-14(12-27)32-21(25)30)10-17(23)19(16)24-5-6-26(31-8-7-24)20(29)15-3-1-2-4-18(15)28/h1-4,9-10,14,27-28H,5-8,11-12H2/t14-/m1/s1
InChIKeyJZZNLQSVPGQSJR-CQSZACIVSA-N
XLogP1.88
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[[(5S)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59531451
(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59531620
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
methane;O-methyl 3-[(5S)-3-[4-[2-[5-[2,6-difluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carbonyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159765123
(5S)-3-[3,5-difluoro-4-[2-(4-fluorobutanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161202931
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
(5S)-3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10267740
N-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 159158800
(5S)-3-[3,5-difluoro-4-[2-(2-methylpropanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 148969065
(5S)-3-[3,5-difluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 159737753
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 160913141

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 59531581) is (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CCO1.
What is the InChIKey of (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is JZZNLQSVPGQSJR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F2N3O6/c22-16-9-13(25-11-14(12-27)32-21(25)30)10-17(23)19(16)24-5-6-26(31-8-7-24)20(29)15-3-1-2-4-18(15)28/h1-4,9-10,14,27-28H,5-8,11-12H2/t14-/m1/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 449.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59531581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).