11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine

C16H19FN2OS — CID 144677810

IUPAC11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine
SMILESNC1=NC2(CF)c3ccccc3OCCC2SC12CCC2
InChIInChI=1S/C16H19FN2OS/c17-10-16-11-4-1-2-5-12(11)20-9-6-13(16)21-15(7-3-8-15)14(18)19-16/h1-2,4-5,13H,3,6-10H2,(H2,18,19)
InChIKeyBKQLNFMUWVUUGF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.03
Rot. Bonds1

About 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine

11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine (PubChem CID 144677810) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine.

Molecular Properties

Compound Name11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine
PubChem CID144677810
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine
SMILESNC1=NC2(CF)c3ccccc3OCCC2SC12CCC2
InChIInChI=1S/C16H19FN2OS/c17-10-16-11-4-1-2-5-12(11)20-9-6-13(16)21-15(7-3-8-15)14(18)19-16/h1-2,4-5,13H,3,6-10H2,(H2,18,19)
InChIKeyBKQLNFMUWVUUGF-UHFFFAOYSA-N
XLogP3.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine?
The IUPAC name of 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine (CID 144677810) is 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine.
What is the SMILES notation for 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine?
The canonical SMILES for 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine is NC1=NC2(CF)c3ccccc3OCCC2SC12CCC2.
What is the InChIKey of 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine?
The InChIKey is BKQLNFMUWVUUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c17-10-16-11-4-1-2-5-12(11)20-9-6-13(16)21-15(7-3-8-15)14(18)19-16/h1-2,4-5,13H,3,6-10H2,(H2,18,19).
What are the key properties of 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine?
11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine has a molecular weight of 306.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11b-(fluoromethyl)spiro[5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-3,1'-cyclobutane]-2-amine is sourced from PubChem (CID 144677810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).