(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C15H15FN2O2S — CID 79517625

IUPAC(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESNc1c(C(=O)N2CC3CCC(C2)O3)sc2cccc(F)c12
InChIInChI=1S/C15H15FN2O2S/c16-10-2-1-3-11-12(10)13(17)14(21-11)15(19)18-6-8-4-5-9(7-18)20-8/h1-3,8-9H,4-7,17H2
InChIKeyVPKDQOJUDKFSCX-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.63
Rot. Bonds1

About (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 79517625) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID79517625
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESNc1c(C(=O)N2CC3CCC(C2)O3)sc2cccc(F)c12
InChIInChI=1S/C15H15FN2O2S/c16-10-2-1-3-11-12(10)13(17)14(21-11)15(19)18-6-8-4-5-9(7-18)20-8/h1-3,8-9H,4-7,17H2
InChIKeyVPKDQOJUDKFSCX-UHFFFAOYSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 79517625) is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is Nc1c(C(=O)N2CC3CCC(C2)O3)sc2cccc(F)c12.
What is the InChIKey of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is VPKDQOJUDKFSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-10-2-1-3-11-12(10)13(17)14(21-11)15(19)18-6-8-4-5-9(7-18)20-8/h1-3,8-9H,4-7,17H2.
What are the key properties of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 306.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 79517625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).