N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one

C21H23FN4O5 — CID 173227129

IUPACN-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCCC3=CC#N)c(F)c2)C(=O)O1.CC1OC1=O
InChIInChI=1S/C18H19FN4O3.C3H4O2/c1-12(24)21-10-15-11-23(18(25)26-15)14-4-5-17(16(19)9-14)22-8-2-3-13(22)6-7-20;1-2-3(4)5-2/h4-6,9,15H,2-3,8,10-11H2,1H3,(H,21,24);2H,1H3/t15-;/m0./s1
InChIKeyGKIHAHWONACTNO-RSAXXLAASA-N
MW430.44 g/mol
LogP2.23
Rot. Bonds4

About N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one

N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one (PubChem CID 173227129) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one
PubChem CID173227129
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC NameN-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCCC3=CC#N)c(F)c2)C(=O)O1.CC1OC1=O
InChIInChI=1S/C18H19FN4O3.C3H4O2/c1-12(24)21-10-15-11-23(18(25)26-15)14-4-5-17(16(19)9-14)22-8-2-3-13(22)6-7-20;1-2-3(4)5-2/h4-6,9,15H,2-3,8,10-11H2,1H3,(H,21,24);2H,1H3/t15-;/m0./s1
InChIKeyGKIHAHWONACTNO-RSAXXLAASA-N
XLogP2.23
TPSA115.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24887566
N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
CID 143963499
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 24885626
N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89259798
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one?
The IUPAC name of N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one (CID 173227129) is N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one.
What is the SMILES notation for N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one?
The canonical SMILES for N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one is CC(=O)NC[C@H]1CN(c2ccc(N3CCCC3=CC#N)c(F)c2)C(=O)O1.CC1OC1=O.
What is the InChIKey of N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one?
The InChIKey is GKIHAHWONACTNO-RSAXXLAASA-N. The full InChI is InChI=1S/C18H19FN4O3.C3H4O2/c1-12(24)21-10-15-11-23(18(25)26-15)14-4-5-17(16(19)9-14)22-8-2-3-13(22)6-7-20;1-2-3(4)5-2/h4-6,9,15H,2-3,8,10-11H2,1H3,(H,21,24);2H,1H3/t15-;/m0./s1.
What are the key properties of N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one?
N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one has a molecular weight of 430.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one is sourced from PubChem (CID 173227129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).