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

C21H21FN4O3 — CID 56947698

IUPAC(4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12
InChIInChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
InChIKeyRYCBSDWTFORSET-UIFIKXQLSA-N
MW396.42 g/mol
LogP2.20
Rot. Bonds1

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

(4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947698) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947698
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12
InChIInChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
InChIKeyRYCBSDWTFORSET-UIFIKXQLSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Related Compounds

(4r,4a's,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-1'h-Spiro[imidazole-4,10'-Pyrano[4,3-B]chromen]-5(1h)-One
CID 56947421
(4s,4a's,10a'r)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56948072
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
2-Amino-3-methyl-2',7'-dipyridin-3-ylspiro[imidazole-5,9'-xanthene]-4-one
CID 53465113
(4aS,10R,10aS)-2'-amino-8-(5-chloro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947557
2-Amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 90656183
(1R,4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 76318242
2-amino-4-(3-butoxy-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11510567
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11516577
2-amino-4-(4-methoxy-3-(trifluoromethyl)phenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11532248
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(4-methyl-3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11538592

Frequently Asked Questions

What is the IUPAC name of (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one (CID 56947698) is (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12.
What is the InChIKey of (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is RYCBSDWTFORSET-UIFIKXQLSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1.
What are the key properties of (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
(4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 396.42 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10S,10aS)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).