3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C15H18FN3O4 — CID 69022376

IUPAC3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H18FN3O4/c16-11-8-10(19-9-13(14(17)20)23-15(19)21)2-3-12(11)18-4-1-6-22-7-5-18/h2-3,8,13H,1,4-7,9H2,(H2,17,20)
InChIKeyHEAVHUIRLVOPBK-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.86
Rot. Bonds3

About 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide

3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 69022376) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID69022376
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H18FN3O4/c16-11-8-10(19-9-13(14(17)20)23-15(19)21)2-3-12(11)18-4-1-6-22-7-5-18/h2-3,8,13H,1,4-7,9H2,(H2,17,20)
InChIKeyHEAVHUIRLVOPBK-UHFFFAOYSA-N
XLogP0.86
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylsulfanylurea
CID 174371329
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
4-[[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]methylsulfanyl]butanamide;hydrochloride
CID 142826157
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11624886

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 69022376) is 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is NC(=O)C1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1.
What is the InChIKey of 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is HEAVHUIRLVOPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4/c16-11-8-10(19-9-13(14(17)20)23-15(19)21)2-3-12(11)18-4-1-6-22-7-5-18/h2-3,8,13H,1,4-7,9H2,(H2,17,20).
What are the key properties of 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 323.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 69022376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).