(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine

C15H19F2N3OS — CID 144698713

IUPAC(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
SMILESCSc1c(F)cc(N)cc1[C@@]1(CF)N=C(N)O[C@@H]2CCC[C@@H]21
InChIInChI=1S/C15H19F2N3OS/c1-22-13-10(5-8(18)6-11(13)17)15(7-16)9-3-2-4-12(9)21-14(19)20-15/h5-6,9,12H,2-4,7,18H2,1H3,(H2,19,20)/t9-,12+,15-/m0/s1
InChIKeyWEJFAXLQEMTSLP-UAKXVISKSA-N
MW327.40 g/mol
LogP2.81
Rot. Bonds3

About (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine

(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine (PubChem CID 144698713) has the molecular formula C15H19F2N3OS and a molecular weight of 327.40 g/mol. Its IUPAC name is (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
PubChem CID144698713
Molecular FormulaC15H19F2N3OS
Molecular Weight327.40 g/mol
Exact Mass327.12
IUPAC Name(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
SMILESCSc1c(F)cc(N)cc1[C@@]1(CF)N=C(N)O[C@@H]2CCC[C@@H]21
InChIInChI=1S/C15H19F2N3OS/c1-22-13-10(5-8(18)6-11(13)17)15(7-16)9-3-2-4-12(9)21-14(19)20-15/h5-6,9,12H,2-4,7,18H2,1H3,(H2,19,20)/t9-,12+,15-/m0/s1
InChIKeyWEJFAXLQEMTSLP-UAKXVISKSA-N
XLogP2.81
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
The IUPAC name of (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine (CID 144698713) is (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine.
What is the SMILES notation for (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
The canonical SMILES for (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine is CSc1c(F)cc(N)cc1[C@@]1(CF)N=C(N)O[C@@H]2CCC[C@@H]21.
What is the InChIKey of (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
The InChIKey is WEJFAXLQEMTSLP-UAKXVISKSA-N. The full InChI is InChI=1S/C15H19F2N3OS/c1-22-13-10(5-8(18)6-11(13)17)15(7-16)9-3-2-4-12(9)21-14(19)20-15/h5-6,9,12H,2-4,7,18H2,1H3,(H2,19,20)/t9-,12+,15-/m0/s1.
What are the key properties of (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine?
(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine has a molecular weight of 327.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine is sourced from PubChem (CID 144698713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).