3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C27H23FN2O3 — CID 135207761

IUPAC3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1CN(c2ccc3c(c2)Oc2cc(N4CC(F)C4)ccc2C32OC(=O)c3ccccc32)C1
InChIInChI=1S/C27H23FN2O3/c1-16-12-29(13-16)18-6-8-22-24(10-18)32-25-11-19(30-14-17(28)15-30)7-9-23(25)27(22)21-5-3-2-4-20(21)26(31)33-27/h2-11,16-17H,12-15H2,1H3
InChIKeyCWXKFEPNYOZAAE-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.87
Rot. Bonds2

About 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 135207761) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID135207761
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1CN(c2ccc3c(c2)Oc2cc(N4CC(F)C4)ccc2C32OC(=O)c3ccccc32)C1
InChIInChI=1S/C27H23FN2O3/c1-16-12-29(13-16)18-6-8-22-24(10-18)32-25-11-19(30-14-17(28)15-30)7-9-23(25)27(22)21-5-3-2-4-20(21)26(31)33-27/h2-11,16-17H,12-15H2,1H3
InChIKeyCWXKFEPNYOZAAE-UHFFFAOYSA-N
XLogP4.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate
CID 126598700
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2840289
2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
potassium (6'-azanidyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanide
CID 20775252
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
2'-anilino-6'-(3,3-diethyl-2-methylpyrrolidin-1-yl)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672501
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982

Frequently Asked Questions

What is the IUPAC name of 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 135207761) is 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CC1CN(c2ccc3c(c2)Oc2cc(N4CC(F)C4)ccc2C32OC(=O)c3ccccc32)C1.
What is the InChIKey of 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is CWXKFEPNYOZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-16-12-29(13-16)18-6-8-22-24(10-18)32-25-11-19(30-14-17(28)15-30)7-9-23(25)27(22)21-5-3-2-4-20(21)26(31)33-27/h2-11,16-17H,12-15H2,1H3.
What are the key properties of 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 442.49 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 135207761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).