N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide

C17H23FN2O2 — CID 155494581

IUPACN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide
SMILESC[C@H]1CN2C[C@@H](NC(=O)CCc3ccc(F)cc3)C[C@H]2CO1
InChIInChI=1S/C17H23FN2O2/c1-12-9-20-10-15(8-16(20)11-22-12)19-17(21)7-4-13-2-5-14(18)6-3-13/h2-3,5-6,12,15-16H,4,7-11H2,1H3,(H,19,21)/t12-,15-,16-/m0/s1
InChIKeyGOGMOFZKLGUNGJ-RCBQFDQVSA-N
MW306.38 g/mol
LogP1.74
Rot. Bonds4

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

N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 155494581) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide
PubChem CID155494581
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC NameN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide
SMILESC[C@H]1CN2C[C@@H](NC(=O)CCc3ccc(F)cc3)C[C@H]2CO1
InChIInChI=1S/C17H23FN2O2/c1-12-9-20-10-15(8-16(20)11-22-12)19-17(21)7-4-13-2-5-14(18)6-3-13/h2-3,5-6,12,15-16H,4,7-11H2,1H3,(H,19,21)/t12-,15-,16-/m0/s1
InChIKeyGOGMOFZKLGUNGJ-RCBQFDQVSA-N
XLogP1.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-chlorophenyl)acetamide
CID 155505686
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methylphenyl)acetamide
CID 155497103
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 154823115
N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide
CID 155500874
3-(4-fluorophenyl)-N-(4-hydroxycyclohexyl)propanamide
CID 43392085
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxy-4-methylphenyl)propanamide
CID 155500234
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(4-fluorophenyl)propanamide
CID 110819897
N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
CID 154820224
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-fluoroanilino)acetamide
CID 155494722
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide (CID 155494581) is N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide is C[C@H]1CN2C[C@@H](NC(=O)CCc3ccc(F)cc3)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is GOGMOFZKLGUNGJ-RCBQFDQVSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-12-9-20-10-15(8-16(20)11-22-12)19-17(21)7-4-13-2-5-14(18)6-3-13/h2-3,5-6,12,15-16H,4,7-11H2,1H3,(H,19,21)/t12-,15-,16-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide?
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 306.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 155494581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).