3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone

C14H15FN2O4 — CID 62682006

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCOC2CCCC21
InChIInChI=1S/C14H15FN2O4/c15-10-8-9(4-5-11(10)17(19)20)14(18)16-6-7-21-13-3-1-2-12(13)16/h4-5,8,12-13H,1-3,6-7H2
InChIKeySLYVDGFHHHCSHG-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.13
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone (PubChem CID 62682006) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
PubChem CID62682006
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCOC2CCCC21
InChIInChI=1S/C14H15FN2O4/c15-10-8-9(4-5-11(10)17(19)20)14(18)16-6-7-21-13-3-1-2-12(13)16/h4-5,8,12-13H,1-3,6-7H2
InChIKeySLYVDGFHHHCSHG-UHFFFAOYSA-N
XLogP2.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone
CID 62160054
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 94780655
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 99628395
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
CID 61344966
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-tert-butylphenyl)methanone
CID 94487129
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone (CID 62682006) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCOC2CCCC21.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone?
The InChIKey is SLYVDGFHHHCSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c15-10-8-9(4-5-11(10)17(19)20)14(18)16-6-7-21-13-3-1-2-12(13)16/h4-5,8,12-13H,1-3,6-7H2.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone has a molecular weight of 294.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 62682006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).