2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone

C22H18ClFN2O2 — CID 167526480

IUPAC2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
SMILESO=C(CCl)N1c2cc(Cc3ccc(F)cc3)cnc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H18ClFN2O2/c23-12-21(27)26-19-11-16(10-15-6-8-18(24)9-7-15)13-25-22(19)28-14-20(26)17-4-2-1-3-5-17/h1-9,11,13,20H,10,12,14H2/t20-/m1/s1
InChIKeyPYSPJAXSZGBXGN-HXUWFJFHSA-N
MW396.85 g/mol
LogP4.52
Rot. Bonds4

About 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone

2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone (PubChem CID 167526480) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
PubChem CID167526480
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
SMILESO=C(CCl)N1c2cc(Cc3ccc(F)cc3)cnc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H18ClFN2O2/c23-12-21(27)26-19-11-16(10-15-6-8-18(24)9-7-15)13-25-22(19)28-14-20(26)17-4-2-1-3-5-17/h1-9,11,13,20H,10,12,14H2/t20-/m1/s1
InChIKeyPYSPJAXSZGBXGN-HXUWFJFHSA-N
XLogP4.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526510
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526797
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526576
2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 86724044
1-[2-cyclopropyl-7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 168840312
tert-butyl N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 167526967
1-[(2S)-2-(ethoxymethyl)-7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 167526931
5-(4-fluorophenyl)-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
CID 27040396
dichloromethane;1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
CID 174975371
2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526754
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526586
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526625

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone (CID 167526480) is 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone is O=C(CCl)N1c2cc(Cc3ccc(F)cc3)cnc2OC[C@@H]1c1ccccc1.
What is the InChIKey of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
The InChIKey is PYSPJAXSZGBXGN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c23-12-21(27)26-19-11-16(10-15-6-8-18(24)9-7-15)13-25-22(19)28-14-20(26)17-4-2-1-3-5-17/h1-9,11,13,20H,10,12,14H2/t20-/m1/s1.
What are the key properties of 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone has a molecular weight of 396.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone is sourced from PubChem (CID 167526480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).