(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

C21H25F4N3O5 — CID 148969065

IUPAC(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
SMILESCC(C)C(=O)N1CCN(c2c(F)cc(N3C[C@H](CCC(=O)C(F)F)OC3=O)cc2F)CCO1
InChIInChI=1S/C21H25F4N3O5/c1-12(2)20(30)28-6-5-26(7-8-32-28)18-15(22)9-13(10-16(18)23)27-11-14(33-21(27)31)3-4-17(29)19(24)25/h9-10,12,14,19H,3-8,11H2,1-2H3/t14-/m0/s1
InChIKeyPTMVHWOBVYPGBE-AWEZNQCLSA-N
MW475.44 g/mol
LogP3.14
Rot. Bonds7

About (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

(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 (PubChem CID 148969065) has the molecular formula C21H25F4N3O5 and a molecular weight of 475.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148969065
Molecular FormulaC21H25F4N3O5
Molecular Weight475.44 g/mol
Exact Mass475.17
IUPAC Name(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
SMILESCC(C)C(=O)N1CCN(c2c(F)cc(N3C[C@H](CCC(=O)C(F)F)OC3=O)cc2F)CCO1
InChIInChI=1S/C21H25F4N3O5/c1-12(2)20(30)28-6-5-26(7-8-32-28)18-15(22)9-13(10-16(18)23)27-11-14(33-21(27)31)3-4-17(29)19(24)25/h9-10,12,14,19H,3-8,11H2,1-2H3/t14-/m0/s1
InChIKeyPTMVHWOBVYPGBE-AWEZNQCLSA-N
XLogP3.14
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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)-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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)N1CCN(c2c(F)cc(N3C[C@H](CCC(=O)C(F)F)OC3=O)cc2F)CCO1.
What is the InChIKey of (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?
The InChIKey is PTMVHWOBVYPGBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F4N3O5/c1-12(2)20(30)28-6-5-26(7-8-32-28)18-15(22)9-13(10-16(18)23)27-11-14(33-21(27)31)3-4-17(29)19(24)25/h9-10,12,14,19H,3-8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148969065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).