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

C20H18F2N4O3 — CID 66828672

IUPAC(10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1OC1CCCO[C@@H]12
InChIInChI=1S/C20H18F2N4O3/c1-26-18(27)20(25-19(26)23)12-8-11(10-4-2-6-24-17(10)22)13(21)9-15(12)29-14-5-3-7-28-16(14)20/h2,4,6,8-9,14,16H,3,5,7H2,1H3,(H2,23,25)/t14?,16-,20+/m0/s1
InChIKeyZCIVIIMMWRUCPR-PNKJRWENSA-N
MW400.39 g/mol
LogP1.95
Rot. Bonds1

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

(10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 66828672) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
PubChem CID66828672
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name(10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1OC1CCCO[C@@H]12
InChIInChI=1S/C20H18F2N4O3/c1-26-18(27)20(25-19(26)23)12-8-11(10-4-2-6-24-17(10)22)13(21)9-15(12)29-14-5-3-7-28-16(14)20/h2,4,6,8-9,14,16H,3,5,7H2,1H3,(H2,23,25)/t14?,16-,20+/m0/s1
InChIKeyZCIVIIMMWRUCPR-PNKJRWENSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one (CID 66828672) is (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1OC1CCCO[C@@H]12.
What is the InChIKey of (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is ZCIVIIMMWRUCPR-PNKJRWENSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-26-18(27)20(25-19(26)23)12-8-11(10-4-2-6-24-17(10)22)13(21)9-15(12)29-14-5-3-7-28-16(14)20/h2,4,6,8-9,14,16H,3,5,7H2,1H3,(H2,23,25)/t14?,16-,20+/m0/s1.
What are the key properties of (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
(10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 400.39 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,10aR)-2'-amino-7-fluoro-8-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 66828672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).