(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide

C18H26FN3O2 — CID 124726323

IUPAC(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
SMILESCN1CCO[C@H]2CCN(C(=O)NCCCc3cccc(F)c3)C[C@H]21
InChIInChI=1S/C18H26FN3O2/c1-21-10-11-24-17-7-9-22(13-16(17)21)18(23)20-8-3-5-14-4-2-6-15(19)12-14/h2,4,6,12,16-17H,3,5,7-11,13H2,1H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyBTSOGOMTAKVCJP-SJORKVTESA-N
MW335.42 g/mol
LogP1.87
Rot. Bonds4

About (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide

(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide (PubChem CID 124726323) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
PubChem CID124726323
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
SMILESCN1CCO[C@H]2CCN(C(=O)NCCCc3cccc(F)c3)C[C@H]21
InChIInChI=1S/C18H26FN3O2/c1-21-10-11-24-17-7-9-22(13-16(17)21)18(23)20-8-3-5-14-4-2-6-15(19)12-14/h2,4,6,12,16-17H,3,5,7-11,13H2,1H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyBTSOGOMTAKVCJP-SJORKVTESA-N
XLogP1.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(3S)-N-[3-(3-fluorophenyl)propyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124851079
N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide
CID 169414045
N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid
CID 171712372
(2S)-1-N-[3-(3-fluorophenyl)propyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97241968
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
CID 86937809
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021549
(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 99107062
(2S)-2-N-[3-(3-fluorophenyl)propyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 71969846
N-[4-(3-fluorophenyl)butan-2-yl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788751
1-[3-[(3-fluorobenzoyl)amino]propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001642

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide (CID 124726323) is (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide is CN1CCO[C@H]2CCN(C(=O)NCCCc3cccc(F)c3)C[C@H]21.
What is the InChIKey of (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
The InChIKey is BTSOGOMTAKVCJP-SJORKVTESA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-21-10-11-24-17-7-9-22(13-16(17)21)18(23)20-8-3-5-14-4-2-6-15(19)12-14/h2,4,6,12,16-17H,3,5,7-11,13H2,1H3,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 124726323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).