(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine

C13H16FN3O — CID 58304319

IUPAC(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine
SMILESNC1=N[C@@]2(c3cc(N)ccc3F)CCC[C@H]2CO1
InChIInChI=1S/C13H16FN3O/c14-11-4-3-9(15)6-10(11)13-5-1-2-8(13)7-18-12(16)17-13/h3-4,6,8H,1-2,5,7,15H2,(H2,16,17)/t8-,13-/m0/s1
InChIKeyXSKHWEAUSVEIEH-SDBXPKJASA-N
MW249.29 g/mol
LogP1.75
Rot. Bonds1

About (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine

(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine (PubChem CID 58304319) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine
PubChem CID58304319
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine
SMILESNC1=N[C@@]2(c3cc(N)ccc3F)CCC[C@H]2CO1
InChIInChI=1S/C13H16FN3O/c14-11-4-3-9(15)6-10(11)13-5-1-2-8(13)7-18-12(16)17-13/h3-4,6,8H,1-2,5,7,15H2,(H2,16,17)/t8-,13-/m0/s1
InChIKeyXSKHWEAUSVEIEH-SDBXPKJASA-N
XLogP1.75
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine?
The IUPAC name of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine (CID 58304319) is (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine.
What is the SMILES notation for (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine?
The canonical SMILES for (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine is NC1=N[C@@]2(c3cc(N)ccc3F)CCC[C@H]2CO1.
What is the InChIKey of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine?
The InChIKey is XSKHWEAUSVEIEH-SDBXPKJASA-N. The full InChI is InChI=1S/C13H16FN3O/c14-11-4-3-9(15)6-10(11)13-5-1-2-8(13)7-18-12(16)17-13/h3-4,6,8H,1-2,5,7,15H2,(H2,16,17)/t8-,13-/m0/s1.
What are the key properties of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine?
(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine has a molecular weight of 249.29 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-amine is sourced from PubChem (CID 58304319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).