(4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C20H18F2N4O3 — CID 56947828

IUPAC(4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C20H18F2N4O3/c1-26-18(27)20(25-19(26)23)12-7-11(10-3-2-5-24-17(10)22)14(21)8-16(12)29-15-4-6-28-9-13(15)20/h2-3,5,7-8,13,15H,4,6,9H2,1H3,(H2,23,25)/t13-,15-,20-/m0/s1
InChIKeyYSYRIKYHCXFDGV-KPHUOKFYSA-N
MW400.39 g/mol
LogP1.81
Rot. Bonds1

About (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947828) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947828
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name(4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C20H18F2N4O3/c1-26-18(27)20(25-19(26)23)12-7-11(10-3-2-5-24-17(10)22)14(21)8-16(12)29-15-4-6-28-9-13(15)20/h2-3,5,7-8,13,15H,4,6,9H2,1H3,(H2,23,25)/t13-,15-,20-/m0/s1
InChIKeyYSYRIKYHCXFDGV-KPHUOKFYSA-N
XLogP1.81
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56947828) is (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is YSYRIKYHCXFDGV-KPHUOKFYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-26-18(27)20(25-19(26)23)12-7-11(10-3-2-5-24-17(10)22)14(21)8-16(12)29-15-4-6-28-9-13(15)20/h2-3,5,7-8,13,15H,4,6,9H2,1H3,(H2,23,25)/t13-,15-,20-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 400.39 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).