4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C33H34FN3O3 — CID 118118582

IUPAC4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H34FN3O3/c1-22-8-13-30(32(38)35-22)37-20-29-28(33(37)39)6-3-7-31(29)40-21-24-11-9-23(10-12-24)19-36-16-14-25(15-17-36)26-4-2-5-27(34)18-26/h2-7,9-12,18,25,30H,1,8,13-17,19-21H2,(H,35,38)
InChIKeyNTHBOUCEWCYPIA-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.53
Rot. Bonds7

About 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118582) has the molecular formula C33H34FN3O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID118118582
Molecular FormulaC33H34FN3O3
Molecular Weight539.65 g/mol
Exact Mass539.26
IUPAC Name4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H34FN3O3/c1-22-8-13-30(32(38)35-22)37-20-29-28(33(37)39)6-3-7-31(29)40-21-24-11-9-23(10-12-24)19-36-16-14-25(15-17-36)26-4-2-5-27(34)18-26/h2-7,9-12,18,25,30H,1,8,13-17,19-21H2,(H,35,38)
InChIKeyNTHBOUCEWCYPIA-UHFFFAOYSA-N
XLogP5.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118582) is 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is NTHBOUCEWCYPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O3/c1-22-8-13-30(32(38)35-22)37-20-29-28(33(37)39)6-3-7-31(29)40-21-24-11-9-23(10-12-24)19-36-16-14-25(15-17-36)26-4-2-5-27(34)18-26/h2-7,9-12,18,25,30H,1,8,13-17,19-21H2,(H,35,38).
What are the key properties of 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 539.65 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).