(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C21H21FN4O3 — CID 56948571

IUPAC(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOCC12C
InChIInChI=1S/C21H21FN4O3/c1-20-11-28-9-7-16(20)29-15-6-5-12(13-4-3-8-24-17(13)22)10-14(15)21(20)18(27)26(2)19(23)25-21/h3-6,8,10,16H,7,9,11H2,1-2H3,(H2,23,25)/t16-,20?,21+/m0/s1
InChIKeyIEKFRFUMPZXQKY-RBEDQOGGSA-N
MW396.42 g/mol
LogP2.06
Rot. Bonds1

About (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56948571) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56948571
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOCC12C
InChIInChI=1S/C21H21FN4O3/c1-20-11-28-9-7-16(20)29-15-6-5-12(13-4-3-8-24-17(13)22)10-14(15)21(20)18(27)26(2)19(23)25-21/h3-6,8,10,16H,7,9,11H2,1-2H3,(H2,23,25)/t16-,20?,21+/m0/s1
InChIKeyIEKFRFUMPZXQKY-RBEDQOGGSA-N
XLogP2.06
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[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)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56948571) is (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOCC12C.
What is the InChIKey of (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is IEKFRFUMPZXQKY-RBEDQOGGSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-20-11-28-9-7-16(20)29-15-6-5-12(13-4-3-8-24-17(13)22)10-14(15)21(20)18(27)26(2)19(23)25-21/h3-6,8,10,16H,7,9,11H2,1-2H3,(H2,23,25)/t16-,20?,21+/m0/s1.
What are the key properties of (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 396.42 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56948571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).