[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine

C14H19FN2O3S — CID 79179649

IUPAC[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)N2CCOC3CCCC32)c(F)c1
InChIInChI=1S/C14H19FN2O3S/c15-11-8-10(9-16)4-5-14(11)21(18,19)17-6-7-20-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7,9,16H2
InChIKeyYZTNYNZJTGKGQW-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.23
Rot. Bonds3

About [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine

[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine (PubChem CID 79179649) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine
PubChem CID79179649
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)N2CCOC3CCCC32)c(F)c1
InChIInChI=1S/C14H19FN2O3S/c15-11-8-10(9-16)4-5-14(11)21(18,19)17-6-7-20-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7,9,16H2
InChIKeyYZTNYNZJTGKGQW-UHFFFAOYSA-N
XLogP1.23
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine (CID 79179649) is [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine is NCc1ccc(S(=O)(=O)N2CCOC3CCCC32)c(F)c1.
What is the InChIKey of [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine?
The InChIKey is YZTNYNZJTGKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c15-11-8-10(9-16)4-5-14(11)21(18,19)17-6-7-20-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7,9,16H2.
What are the key properties of [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine?
[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine has a molecular weight of 314.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 79179649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).