6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde

C17H16F2N2O3 — CID 88975241

IUPAC6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde
SMILESCC1CC2(CCC2)n2cc(C=O)c(=O)c3c(N)c(F)c(F)c(c32)O1
InChIInChI=1S/C17H16F2N2O3/c1-8-5-17(3-2-4-17)21-6-9(7-22)15(23)10-13(20)11(18)12(19)16(24-8)14(10)21/h6-8H,2-5,20H2,1H3
InChIKeyDRMYLYCLLXGDDB-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.72
Rot. Bonds1

About 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde

6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde (PubChem CID 88975241) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde.

Molecular Properties

Compound Name6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde
PubChem CID88975241
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde
SMILESCC1CC2(CCC2)n2cc(C=O)c(=O)c3c(N)c(F)c(F)c(c32)O1
InChIInChI=1S/C17H16F2N2O3/c1-8-5-17(3-2-4-17)21-6-9(7-22)15(23)10-13(20)11(18)12(19)16(24-8)14(10)21/h6-8H,2-5,20H2,1H3
InChIKeyDRMYLYCLLXGDDB-UHFFFAOYSA-N
XLogP2.72
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde?
The IUPAC name of 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde (CID 88975241) is 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde.
What is the SMILES notation for 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde?
The canonical SMILES for 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde is CC1CC2(CCC2)n2cc(C=O)c(=O)c3c(N)c(F)c(F)c(c32)O1.
What is the InChIKey of 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde?
The InChIKey is DRMYLYCLLXGDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-8-5-17(3-2-4-17)21-6-9(7-22)15(23)10-13(20)11(18)12(19)16(24-8)14(10)21/h6-8H,2-5,20H2,1H3.
What are the key properties of 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde?
6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde has a molecular weight of 334.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbaldehyde is sourced from PubChem (CID 88975241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).