(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

C19H23F4N3O5 — CID 159737753

IUPAC(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
SMILESO=C(CC[C@H]1CN(c2cc(F)c(N3CCON(CCO)CC3)c(F)c2)C(=O)O1)C(F)F
InChIInChI=1S/C19H23F4N3O5/c20-14-9-12(26-11-13(31-19(26)29)1-2-16(28)18(22)23)10-15(21)17(14)24-3-4-25(5-7-27)30-8-6-24/h9-10,13,18,27H,1-8,11H2/t13-/m0/s1
InChIKeyNCAXOGQGDPXMGT-ZDUSSCGKSA-N
MW449.40 g/mol
LogP1.95
Rot. Bonds8

About (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

(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 (PubChem CID 159737753) has the molecular formula C19H23F4N3O5 and a molecular weight of 449.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159737753
Molecular FormulaC19H23F4N3O5
Molecular Weight449.40 g/mol
Exact Mass449.16
IUPAC Name(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
SMILESO=C(CC[C@H]1CN(c2cc(F)c(N3CCON(CCO)CC3)c(F)c2)C(=O)O1)C(F)F
InChIInChI=1S/C19H23F4N3O5/c20-14-9-12(26-11-13(31-19(26)29)1-2-16(28)18(22)23)10-15(21)17(14)24-3-4-25(5-7-27)30-8-6-24/h9-10,13,18,27H,1-8,11H2/t13-/m0/s1
InChIKeyNCAXOGQGDPXMGT-ZDUSSCGKSA-N
XLogP1.95
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3,5-difluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 76699270
(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)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 160858608
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 153199312
(5S)-3-[3,5-difluoro-4-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147414445
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
CID 148536427
(5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 161491641
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-(2-pyridin-2-ylsulfonyl-1,2,5-oxadiazepan-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 158467282
(5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 162194028
5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 158418053
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(CCO)CC3)c(F)c2)C(=O)O1)C(F)F.
What is the InChIKey of (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?
The InChIKey is NCAXOGQGDPXMGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F4N3O5/c20-14-9-12(26-11-13(31-19(26)29)1-2-16(28)18(22)23)10-15(21)17(14)24-3-4-25(5-7-27)30-8-6-24/h9-10,13,18,27H,1-8,11H2/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159737753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).