(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine

C17H14BrFN2O2S — CID 89461803

IUPAC(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine
SMILESCOc1cc(F)c2c(c1)[C@]1(CCN=C(N)S1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H14BrFN2O2S/c1-22-10-7-12-15(13(19)8-10)23-14-3-2-9(18)6-11(14)17(12)4-5-21-16(20)24-17/h2-3,6-8H,4-5H2,1H3,(H2,20,21)/t17-/m0/s1
InChIKeyOBYAKRNFDPZKER-KRWDZBQOSA-N
MW409.28 g/mol
LogP4.40
Rot. Bonds1

About (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine

(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine (PubChem CID 89461803) has the molecular formula C17H14BrFN2O2S and a molecular weight of 409.28 g/mol. Its IUPAC name is (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine
PubChem CID89461803
Molecular FormulaC17H14BrFN2O2S
Molecular Weight409.28 g/mol
Exact Mass407.99
IUPAC Name(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine
SMILESCOc1cc(F)c2c(c1)[C@]1(CCN=C(N)S1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H14BrFN2O2S/c1-22-10-7-12-15(13(19)8-10)23-14-3-2-9(18)6-11(14)17(12)4-5-21-16(20)24-17/h2-3,6-8H,4-5H2,1H3,(H2,20,21)/t17-/m0/s1
InChIKeyOBYAKRNFDPZKER-KRWDZBQOSA-N
XLogP4.40
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine?
The IUPAC name of (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine (CID 89461803) is (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine.
What is the SMILES notation for (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine?
The canonical SMILES for (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine is COc1cc(F)c2c(c1)[C@]1(CCN=C(N)S1)c1cc(Br)ccc1O2.
What is the InChIKey of (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine?
The InChIKey is OBYAKRNFDPZKER-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S/c1-22-10-7-12-15(13(19)8-10)23-14-3-2-9(18)6-11(14)17(12)4-5-21-16(20)24-17/h2-3,6-8H,4-5H2,1H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine?
(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine has a molecular weight of 409.28 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2-amine is sourced from PubChem (CID 89461803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).