(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C18H25N3O4 — CID 162208673

IUPAC(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCON(C)CC3)cc2)C(=O)O1
InChIInChI=1S/C18H25N3O4/c1-14(22)3-8-17-13-21(18(23)25-17)16-6-4-15(5-7-16)20-10-9-19(2)24-12-11-20/h4-7,17H,3,8-13H2,1-2H3/t17-/m0/s1
InChIKeyZSNUQDYNIJCAMN-KRWDZBQOSA-N
MW347.41 g/mol
LogP2.06
Rot. Bonds5

About (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 162208673) has the molecular formula C18H25N3O4 and a molecular weight of 347.41 g/mol. Its IUPAC name is (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID162208673
Molecular FormulaC18H25N3O4
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCON(C)CC3)cc2)C(=O)O1
InChIInChI=1S/C18H25N3O4/c1-14(22)3-8-17-13-21(18(23)25-17)16-6-4-15(5-7-16)20-10-9-19(2)24-12-11-20/h4-7,17H,3,8-13H2,1-2H3/t17-/m0/s1
InChIKeyZSNUQDYNIJCAMN-KRWDZBQOSA-N
XLogP2.06
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(5S)-3-[3-fluoro-4-(2-propan-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147769623
5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-N,N-dimethyl-1,2,5-oxadiazepane-2-carboxamide
CID 152938289
(5S)-5-(3-oxobutyl)-3-[4-[3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 147115202
3-(3-fluoro-4-propan-2-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58277102
methyl 2-[5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepan-2-yl]acetate
CID 157386542
(5S)-3-[3-fluoro-4-[2-(furan-2-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159562341
(5S)-3-[3-fluoro-4-(2-phenacyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159204149
(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-[3,5-difluoro-4-[2-(4-fluorobutanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161202931
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 148672305

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 162208673) is (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3CCON(C)CC3)cc2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is ZSNUQDYNIJCAMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-14(22)3-8-17-13-21(18(23)25-17)16-6-4-15(5-7-16)20-10-9-19(2)24-12-11-20/h4-7,17H,3,8-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 347.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(2-methyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 162208673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).