(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide

C16H19ClFN3O3 — CID 128620945

IUPAC(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide
SMILESC[C@H](NC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O3/c1-9(11-3-2-10(18)6-12(11)17)19-16(23)21-5-4-14-13(7-21)20-15(22)8-24-14/h2-3,6,9,13-14H,4-5,7-8H2,1H3,(H,19,23)(H,20,22)/t9-,13-,14-/m0/s1
InChIKeyOCXIQLCRYPAOMD-HERUPUMHSA-N
MW355.80 g/mol
LogP1.84
Rot. Bonds2

About (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide

(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide (PubChem CID 128620945) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide
PubChem CID128620945
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide
SMILESC[C@H](NC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O3/c1-9(11-3-2-10(18)6-12(11)17)19-16(23)21-5-4-14-13(7-21)20-15(22)8-24-14/h2-3,6,9,13-14H,4-5,7-8H2,1H3,(H,19,23)(H,20,22)/t9-,13-,14-/m0/s1
InChIKeyOCXIQLCRYPAOMD-HERUPUMHSA-N
XLogP1.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

4-benzyl-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxomorpholine-3-carboxamide
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US11802133, Example 33
CID 146381289
US11802133, Example 99
CID 146386979
US11802133, Example 10
CID 155160826
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]acetamide
CID 4878610
N1-(2-chlorobenzyl)-N2-(2-(4-fluorophenyl)-2-morpholinoethyl)oxalamide
CID 18589283
US11802133, Example 22
CID 155160981
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide
CID 20968797
4-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazine-1-carboxamide
CID 42924644
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]propanamide
CID 42961625
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methylmorpholin-2-yl)methylamino]acetamide
CID 72140657
6-[4-[Bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139510054

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide (CID 128620945) is (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide is C[C@H](NC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1)c1ccc(F)cc1Cl.
What is the InChIKey of (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide?
The InChIKey is OCXIQLCRYPAOMD-HERUPUMHSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c1-9(11-3-2-10(18)6-12(11)17)19-16(23)21-5-4-14-13(7-21)20-15(22)8-24-14/h2-3,6,9,13-14H,4-5,7-8H2,1H3,(H,19,23)(H,20,22)/t9-,13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide?
(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 355.80 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 128620945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).