N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide

C23H28N2O3 — CID 155494372

IUPACN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1
InChIInChI=1S/C23H28N2O3/c26-23(12-7-13-27-21-10-5-2-6-11-21)24-19-14-20-17-28-22(16-25(20)15-19)18-8-3-1-4-9-18/h1-6,8-11,19-20,22H,7,12-17H2,(H,24,26)/t19-,20+,22-/m1/s1
InChIKeyXGLFDXCGISCILE-RZUBCFFCSA-N
MW380.49 g/mol
LogP3.18
Rot. Bonds7

About N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide (PubChem CID 155494372) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide
PubChem CID155494372
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1
InChIInChI=1S/C23H28N2O3/c26-23(12-7-13-27-21-10-5-2-6-11-21)24-19-14-20-17-28-22(16-25(20)15-19)18-8-3-1-4-9-18/h1-6,8-11,19-20,22H,7,12-17H2,(H,24,26)/t19-,20+,22-/m1/s1
InChIKeyXGLFDXCGISCILE-RZUBCFFCSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide with MolForge

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Related Compounds

N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-hydroxyphenyl)propanamide
CID 155509977
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 154818205
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide
CID 155506593
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 154816342
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996
(2S)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-3-phenylpropanamide
CID 155501997
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 155500686
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
(3S,7R,8aS)-N-cyclopentyl-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155505223
4-phenoxy-1-(5-phenyl-1,3-oxazolidin-3-yl)butan-1-one
CID 110746632
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide (CID 155494372) is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1.
What is the InChIKey of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide?
The InChIKey is XGLFDXCGISCILE-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(12-7-13-27-21-10-5-2-6-11-21)24-19-14-20-17-28-22(16-25(20)15-19)18-8-3-1-4-9-18/h1-6,8-11,19-20,22H,7,12-17H2,(H,24,26)/t19-,20+,22-/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide?
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide has a molecular weight of 380.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide is sourced from PubChem (CID 155494372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).