(2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide

C18H17ClFN3O3 — CID 167807149

IUPAC(2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide
SMILESC[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)Nc1ccnc(Cl)c1F
InChIInChI=1S/C18H17ClFN3O3/c1-11-16(18(25)22-13-7-8-21-17(19)15(13)20)23(14(24)10-26-11)9-12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,22,25)/t11-,16+/m1/s1
InChIKeyCEHKUHDYEFUGMB-BZNIZROVSA-N
MW377.80 g/mol
LogP2.63
Rot. Bonds4

About (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide

(2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide (PubChem CID 167807149) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide
PubChem CID167807149
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name(2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide
SMILESC[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)Nc1ccnc(Cl)c1F
InChIInChI=1S/C18H17ClFN3O3/c1-11-16(18(25)22-13-7-8-21-17(19)15(13)20)23(14(24)10-26-11)9-12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,22,25)/t11-,16+/m1/s1
InChIKeyCEHKUHDYEFUGMB-BZNIZROVSA-N
XLogP2.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide
CID 128985776
(5S,6R)-4-benzyl-5-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-methylmorpholin-3-one
CID 128986276
(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide
CID 154856977
(3R)-4-benzyl-N-(3-methyl-2-pyridinyl)-5-oxomorpholine-3-carboxamide
CID 95985544
(3S)-4-benzyl-N-(4-methoxy-3-pyridinyl)-5-oxomorpholine-3-carboxamide
CID 97064438
(3S)-4-benzyl-N-(5-methyl-1H-pyrazol-4-yl)-5-oxomorpholine-3-carboxamide
CID 97066023
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387638
tert-butyl N-[[(3S)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675704
N-[4-[4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]pyridine-2-carboxamide
CID 78150344
4-benzyl-N-(5-chloro-2-hydroxyphenyl)-5-oxomorpholine-3-carboxamide
CID 56765990
(2R,3S)-4-benzyl-5-oxo-3-phenylmorpholine-2-carboxylic acid
CID 164663630
(4S)-3-benzyl-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851402

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide (CID 167807149) is (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide is C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)Nc1ccnc(Cl)c1F.
What is the InChIKey of (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide?
The InChIKey is CEHKUHDYEFUGMB-BZNIZROVSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-11-16(18(25)22-13-7-8-21-17(19)15(13)20)23(14(24)10-26-11)9-12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,22,25)/t11-,16+/m1/s1.
What are the key properties of (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide?
(2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide has a molecular weight of 377.80 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-N-(2-chloro-3-fluoro-4-pyridinyl)-2-methyl-5-oxomorpholine-3-carboxamide is sourced from PubChem (CID 167807149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).