(6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine

C24H23FN4O3S — CID 89462025

IUPAC(6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine
SMILESCCOc1cccnc1Nc1ccc2c(c1)[C@@]1(CCN=C(N)S1)c1cc(OC)cc(F)c1O2
InChIInChI=1S/C24H23FN4O3S/c1-3-31-20-5-4-9-27-22(20)29-14-6-7-19-16(11-14)24(8-10-28-23(26)33-24)17-12-15(30-2)13-18(25)21(17)32-19/h4-7,9,11-13H,3,8,10H2,1-2H3,(H2,26,28)(H,27,29)/t24-/m0/s1
InChIKeyLJYULAYKHGYTGC-DEOSSOPVSA-N
MW466.54 g/mol
LogP5.17
Rot. Bonds5

About (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine

(6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine (PubChem CID 89462025) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine.

Molecular Properties

Compound Name(6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine
PubChem CID89462025
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name(6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine
SMILESCCOc1cccnc1Nc1ccc2c(c1)[C@@]1(CCN=C(N)S1)c1cc(OC)cc(F)c1O2
InChIInChI=1S/C24H23FN4O3S/c1-3-31-20-5-4-9-27-22(20)29-14-6-7-19-16(11-14)24(8-10-28-23(26)33-24)17-12-15(30-2)13-18(25)21(17)32-19/h4-7,9,11-13H,3,8,10H2,1-2H3,(H2,26,28)(H,27,29)/t24-/m0/s1
InChIKeyLJYULAYKHGYTGC-DEOSSOPVSA-N
XLogP5.17
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine?
The IUPAC name of (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine (CID 89462025) is (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine.
What is the SMILES notation for (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine?
The canonical SMILES for (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine is CCOc1cccnc1Nc1ccc2c(c1)[C@@]1(CCN=C(N)S1)c1cc(OC)cc(F)c1O2.
What is the InChIKey of (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine?
The InChIKey is LJYULAYKHGYTGC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-3-31-20-5-4-9-27-22(20)29-14-6-7-19-16(11-14)24(8-10-28-23(26)33-24)17-12-15(30-2)13-18(25)21(17)32-19/h4-7,9,11-13H,3,8,10H2,1-2H3,(H2,26,28)(H,27,29)/t24-/m0/s1.
What are the key properties of (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine?
(6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine has a molecular weight of 466.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-N'-(3-ethoxy-2-pyridinyl)-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2,2'-diamine is sourced from PubChem (CID 89462025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).