(5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one

C26H21FN4O3 — CID 91819652

IUPAC(5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIInChI=1S/C26H21FN4O3/c1-31-24(32)26(30-25(31)28)19-13-16(15-8-11-33-12-9-15)4-6-21(19)34-22-7-5-17(14-20(22)26)18-3-2-10-29-23(18)27/h2-8,10,13-14H,9,11-12H2,1H3,(H2,28,30)/t26-/m0/s1
InChIKeyLYJVRBNHSBJALN-SANMLTNESA-N
MW456.48 g/mol
LogP3.83
Rot. Bonds2

About (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one

(5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one (PubChem CID 91819652) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one.

Molecular Properties

Compound Name(5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
PubChem CID91819652
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name(5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIInChI=1S/C26H21FN4O3/c1-31-24(32)26(30-25(31)28)19-13-16(15-8-11-33-12-9-15)4-6-21(19)34-22-7-5-17(14-20(22)26)18-3-2-10-29-23(18)27/h2-8,10,13-14H,9,11-12H2,1H3,(H2,28,30)/t26-/m0/s1
InChIKeyLYJVRBNHSBJALN-SANMLTNESA-N
XLogP3.83
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The IUPAC name of (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one (CID 91819652) is (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one.
What is the SMILES notation for (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The canonical SMILES for (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one is CN1C(=O)[C@]2(N=C1N)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12.
What is the InChIKey of (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The InChIKey is LYJVRBNHSBJALN-SANMLTNESA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-31-24(32)26(30-25(31)28)19-13-16(15-8-11-33-12-9-15)4-6-21(19)34-22-7-5-17(14-20(22)26)18-3-2-10-29-23(18)27/h2-8,10,13-14H,9,11-12H2,1H3,(H2,28,30)/t26-/m0/s1.
What are the key properties of (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
(5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one has a molecular weight of 456.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one is sourced from PubChem (CID 91819652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).