(3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C25H19FN2O5 — CID 98383035

IUPAC(3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc1OC
InChIInChI=1S/C25H19FN2O5/c1-31-19-12-9-15(13-20(19)32-2)23(29)21-22(14-7-10-16(26)11-8-14)28-33-25(21)17-5-3-4-6-18(17)27-24(25)30/h3-13,21H,1-2H3,(H,27,30)/t21-,25-/m0/s1
InChIKeyKQDWRQLIGNCFEK-OFVILXPXSA-N
MW446.43 g/mol
LogP3.92
Rot. Bonds5

About (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 98383035) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID98383035
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name(3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc1OC
InChIInChI=1S/C25H19FN2O5/c1-31-19-12-9-15(13-20(19)32-2)23(29)21-22(14-7-10-16(26)11-8-14)28-33-25(21)17-5-3-4-6-18(17)27-24(25)30/h3-13,21H,1-2H3,(H,27,30)/t21-,25-/m0/s1
InChIKeyKQDWRQLIGNCFEK-OFVILXPXSA-N
XLogP3.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 98383035) is (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc1OC.
What is the InChIKey of (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is KQDWRQLIGNCFEK-OFVILXPXSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-31-19-12-9-15(13-20(19)32-2)23(29)21-22(14-7-10-16(26)11-8-14)28-33-25(21)17-5-3-4-6-18(17)27-24(25)30/h3-13,21H,1-2H3,(H,27,30)/t21-,25-/m0/s1.
What are the key properties of (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 446.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'R)-4'-(3,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 98383035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).