1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C22H22FNO4 — CID 46870374

IUPAC1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccccc3F)cc2C12OCCCO2
InChIInChI=1S/C22H22FNO4/c23-18-5-2-1-4-16(18)20(25)15-8-9-19-17(12-15)22(27-10-3-11-28-22)21(26)24(19)13-14-6-7-14/h1-2,4-5,8-9,12,14,20,25H,3,6-7,10-11,13H2
InChIKeyBTYPUOFVCHMEHN-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.25
Rot. Bonds4

About 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870374) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870374
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccccc3F)cc2C12OCCCO2
InChIInChI=1S/C22H22FNO4/c23-18-5-2-1-4-16(18)20(25)15-8-9-19-17(12-15)22(27-10-3-11-28-22)21(26)24(19)13-14-6-7-14/h1-2,4-5,8-9,12,14,20,25H,3,6-7,10-11,13H2
InChIKeyBTYPUOFVCHMEHN-UHFFFAOYSA-N
XLogP3.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870374) is 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(C(O)c3ccccc3F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is BTYPUOFVCHMEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c23-18-5-2-1-4-16(18)20(25)15-8-9-19-17(12-15)22(27-10-3-11-28-22)21(26)24(19)13-14-6-7-14/h1-2,4-5,8-9,12,14,20,25H,3,6-7,10-11,13H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 383.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).