(5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one

C27H21ClFN3O3 — CID 91819655

IUPAC(5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one
SMILESCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIInChI=1S/C27H21ClFN3O3/c1-32-25(33)27(31-26(32)30)20-12-17(16-3-2-4-19(28)11-16)5-6-23(20)35-24-21(27)13-18(14-22(24)29)15-7-9-34-10-8-15/h2-7,11-14H,8-10H2,1H3,(H2,30,31)/t27-/m1/s1
InChIKeyKEMWQNNZCODMGI-HHHXNRCGSA-N
MW489.93 g/mol
LogP5.09
Rot. Bonds2

About (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one

(5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one (PubChem CID 91819655) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one.

Molecular Properties

Compound Name(5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one
PubChem CID91819655
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name(5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one
SMILESCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIInChI=1S/C27H21ClFN3O3/c1-32-25(33)27(31-26(32)30)20-12-17(16-3-2-4-19(28)11-16)5-6-23(20)35-24-21(27)13-18(14-22(24)29)15-7-9-34-10-8-15/h2-7,11-14H,8-10H2,1H3,(H2,30,31)/t27-/m1/s1
InChIKeyKEMWQNNZCODMGI-HHHXNRCGSA-N
XLogP5.09
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The IUPAC name of (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one (CID 91819655) is (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one.
What is the SMILES notation for (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The canonical SMILES for (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one is CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1Oc1c(F)cc(C3=CCOCC3)cc12.
What is the InChIKey of (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The InChIKey is KEMWQNNZCODMGI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-32-25(33)27(31-26(32)30)20-12-17(16-3-2-4-19(28)11-16)5-6-23(20)35-24-21(27)13-18(14-22(24)29)15-7-9-34-10-8-15/h2-7,11-14H,8-10H2,1H3,(H2,30,31)/t27-/m1/s1.
What are the key properties of (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
(5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one has a molecular weight of 489.93 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-7'-(3-chlorophenyl)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one is sourced from PubChem (CID 91819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).