(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one

C21H19ClFN3O3 — CID 56948073

IUPAC(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-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(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C21H19ClFN3O3/c1-26-19(27)21(25-20(26)24)15-9-11(12-7-13(22)10-14(23)8-12)4-5-16(15)29-17-3-2-6-28-18(17)21/h4-5,7-10,17-18H,2-3,6H2,1H3,(H2,24,25)/t17-,18-,21-/m0/s1
InChIKeyKLKLAUCLQXUDIH-WFXMLNOXSA-N
MW415.85 g/mol
LogP3.07
Rot. Bonds1

About (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one

(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56948073) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56948073
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-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(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C21H19ClFN3O3/c1-26-19(27)21(25-20(26)24)15-9-11(12-7-13(22)10-14(23)8-12)4-5-16(15)29-17-3-2-6-28-18(17)21/h4-5,7-10,17-18H,2-3,6H2,1H3,(H2,24,25)/t17-,18-,21-/m0/s1
InChIKeyKLKLAUCLQXUDIH-WFXMLNOXSA-N
XLogP3.07
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-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 (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one (CID 56948073) is (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-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(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCCO[C@@H]12.
What is the InChIKey of (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is KLKLAUCLQXUDIH-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-26-19(27)21(25-20(26)24)15-9-11(12-7-13(22)10-14(23)8-12)4-5-16(15)29-17-3-2-6-28-18(17)21/h4-5,7-10,17-18H,2-3,6H2,1H3,(H2,24,25)/t17-,18-,21-/m0/s1.
What are the key properties of (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 415.85 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).