(5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one

C29H21ClFN3O2 — CID 67616318

IUPAC(5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one
SMILESCc1ccc(-c2cc(F)c3c(c2)[C@@]2(N=C(N)N(C)C2=O)c2cc(-c4cccc(Cl)c4)ccc2O3)cc1
InChIInChI=1S/C29H21ClFN3O2/c1-16-6-8-17(9-7-16)20-14-23-26(24(31)15-20)36-25-11-10-19(18-4-3-5-21(30)12-18)13-22(25)29(23)27(35)34(2)28(32)33-29/h3-15H,1-2H3,(H2,32,33)/t29-/m0/s1
InChIKeyHTKSVVHBDHDWCE-LJAQVGFWSA-N
MW497.96 g/mol
LogP6.26
Rot. Bonds2

About (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one

(5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one (PubChem CID 67616318) has the molecular formula C29H21ClFN3O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one.

Molecular Properties

Compound Name(5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one
PubChem CID67616318
Molecular FormulaC29H21ClFN3O2
Molecular Weight497.96 g/mol
Exact Mass497.13
IUPAC Name(5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one
SMILESCc1ccc(-c2cc(F)c3c(c2)[C@@]2(N=C(N)N(C)C2=O)c2cc(-c4cccc(Cl)c4)ccc2O3)cc1
InChIInChI=1S/C29H21ClFN3O2/c1-16-6-8-17(9-7-16)20-14-23-26(24(31)15-20)36-25-11-10-19(18-4-3-5-21(30)12-18)13-22(25)29(23)27(35)34(2)28(32)33-29/h3-15H,1-2H3,(H2,32,33)/t29-/m0/s1
InChIKeyHTKSVVHBDHDWCE-LJAQVGFWSA-N
XLogP6.26
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one?
The IUPAC name of (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one (CID 67616318) is (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one.
What is the SMILES notation for (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one?
The canonical SMILES for (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one is Cc1ccc(-c2cc(F)c3c(c2)[C@@]2(N=C(N)N(C)C2=O)c2cc(-c4cccc(Cl)c4)ccc2O3)cc1.
What is the InChIKey of (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one?
The InChIKey is HTKSVVHBDHDWCE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H21ClFN3O2/c1-16-6-8-17(9-7-16)20-14-23-26(24(31)15-20)36-25-11-10-19(18-4-3-5-21(30)12-18)13-22(25)29(23)27(35)34(2)28(32)33-29/h3-15H,1-2H3,(H2,32,33)/t29-/m0/s1.
What are the key properties of (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one?
(5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one has a molecular weight of 497.96 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-7'-(3-chlorophenyl)-4'-fluoro-3-methyl-2'-(4-methylphenyl)spiro[imidazole-5,9'-xanthene]-4-one is sourced from PubChem (CID 67616318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).