(2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one

C15H15FN2O3 — CID 54319469

IUPAC(2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(C)c(F)c(N)c3c1=O)OC[C@@H]2C
InChIInChI=1S/C15H15FN2O3/c1-6-5-21-15-7(2)11(16)12(17)10-13(15)18(6)4-9(8(3)19)14(10)20/h4,6H,5,17H2,1-3H3/t6-/m0/s1
InChIKeySQPKYXNBOKOGSV-LURJTMIESA-N
MW290.29 g/mol
LogP2.19
Rot. Bonds1

About (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one

(2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one (PubChem CID 54319469) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one.

Molecular Properties

Compound Name(2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
PubChem CID54319469
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name(2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(C)c(F)c(N)c3c1=O)OC[C@@H]2C
InChIInChI=1S/C15H15FN2O3/c1-6-5-21-15-7(2)11(16)12(17)10-13(15)18(6)4-9(8(3)19)14(10)20/h4,6H,5,17H2,1-3H3/t6-/m0/s1
InChIKeySQPKYXNBOKOGSV-LURJTMIESA-N
XLogP2.19
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
The IUPAC name of (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one (CID 54319469) is (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one.
What is the SMILES notation for (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
The canonical SMILES for (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one is CC(=O)c1cn2c3c(c(C)c(F)c(N)c3c1=O)OC[C@@H]2C.
What is the InChIKey of (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
The InChIKey is SQPKYXNBOKOGSV-LURJTMIESA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-6-5-21-15-7(2)11(16)12(17)10-13(15)18(6)4-9(8(3)19)14(10)20/h4,6H,5,17H2,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
(2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one has a molecular weight of 290.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-acetyl-8-amino-7-fluoro-2,6-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one is sourced from PubChem (CID 54319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).