(5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide

C17H17FN4O3 — CID 87470731

IUPAC(5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNC(=O)[C@H]1CN(c2ccc(C3=CCN(C#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H17FN4O3/c1-20-16(23)15-9-22(17(24)25-15)12-2-3-13(14(18)8-12)11-4-6-21(10-19)7-5-11/h2-4,8,15H,5-7,9H2,1H3,(H,20,23)/t15-/m1/s1
InChIKeyCQYRLLAZDHCCEA-OAHLLOKOSA-N
MW344.35 g/mol
LogP1.47
Rot. Bonds3

About (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 87470731) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID87470731
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name(5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNC(=O)[C@H]1CN(c2ccc(C3=CCN(C#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H17FN4O3/c1-20-16(23)15-9-22(17(24)25-15)12-2-3-13(14(18)8-12)11-4-6-21(10-19)7-5-11/h2-4,8,15H,5-7,9H2,1H3,(H,20,23)/t15-/m1/s1
InChIKeyCQYRLLAZDHCCEA-OAHLLOKOSA-N
XLogP1.47
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-(4-cyclohexyl-3-fluorophenyl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746248
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CID 10215354
N-methyl-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 74082458
methyl 2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoacetate
CID 70117574
4-[4-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-N-methyl-4-oxobutanamide
CID 142648239
N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11248076
[2-[4-[4-[(5S)-5-(3-amino-3-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] acetate
CID 70169966
N-[[(5S)-3-[3-fluoro-4-[1-(thiophene-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11236107
(5R)-3-(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10308812
methyl 3-[2,6-difluoro-4-[(5R)-5-(methylcarbamoyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methylazetidine-1-carboxylate
CID 10287278
(5R)-3-[3-fluoro-4-[1-[(2R)-2-hydroxy-3-methylsulfanylpropanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 69364702
N-[[3-[3-fluoro-4-[(1S)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57138415

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide (CID 87470731) is (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide is CNC(=O)[C@H]1CN(c2ccc(C3=CCN(C#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is CQYRLLAZDHCCEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-20-16(23)15-9-22(17(24)25-15)12-2-3-13(14(18)8-12)11-4-6-21(10-19)7-5-11/h2-4,8,15H,5-7,9H2,1H3,(H,20,23)/t15-/m1/s1.
What are the key properties of (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 87470731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).