(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one

C22H21ClFN3O2 — CID 56949032

IUPAC(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCCC[C@@H]12
InChIInChI=1S/C22H21ClFN3O2/c1-27-20(28)22(26-21(27)25)16-4-2-3-5-18(16)29-19-7-6-12(10-17(19)22)13-8-14(23)11-15(24)9-13/h6-11,16,18H,2-5H2,1H3,(H2,25,26)/t16-,18-,22?/m0/s1
InChIKeyYWPOXSWXAHUXDP-XJKSGNHDSA-N
MW413.88 g/mol
LogP4.08
Rot. Bonds1

About (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one

(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one (PubChem CID 56949032) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
PubChem CID56949032
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCCC[C@@H]12
InChIInChI=1S/C22H21ClFN3O2/c1-27-20(28)22(26-21(27)25)16-4-2-3-5-18(16)29-19-7-6-12(10-17(19)22)13-8-14(23)11-15(24)9-13/h6-11,16,18H,2-5H2,1H3,(H2,25,26)/t16-,18-,22?/m0/s1
InChIKeyYWPOXSWXAHUXDP-XJKSGNHDSA-N
XLogP4.08
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The IUPAC name of (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one (CID 56949032) is (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCCC[C@@H]12.
What is the InChIKey of (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
The InChIKey is YWPOXSWXAHUXDP-XJKSGNHDSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-27-20(28)22(26-21(27)25)16-4-2-3-5-18(16)29-19-7-6-12(10-17(19)22)13-8-14(23)11-15(24)9-13/h6-11,16,18H,2-5H2,1H3,(H2,25,26)/t16-,18-,22?/m0/s1.
What are the key properties of (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one?
(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one has a molecular weight of 413.88 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one is sourced from PubChem (CID 56949032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).