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

C33H34FN3O3 — CID 118118457

IUPAC4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESC=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H34FN3O3/c1-22-5-14-30(32(38)35-22)37-20-29-28(33(37)39)3-2-4-31(29)40-21-24-8-6-23(7-9-24)19-36-17-15-26(16-18-36)25-10-12-27(34)13-11-25/h2-4,6-13,26,30H,1,5,14-21H2,(H,35,38)/t30-/m0/s1
InChIKeyFCDFWCIYTPKRKQ-PMERELPUSA-N
MW539.65 g/mol
LogP5.53
Rot. Bonds7

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

4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 118118457) has the molecular formula C33H34FN3O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
PubChem CID118118457
Molecular FormulaC33H34FN3O3
Molecular Weight539.65 g/mol
Exact Mass539.26
IUPAC Name4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESC=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H34FN3O3/c1-22-5-14-30(32(38)35-22)37-20-29-28(33(37)39)3-2-4-31(29)40-21-24-8-6-23(7-9-24)19-36-17-15-26(16-18-36)25-10-12-27(34)13-11-25/h2-4,6-13,26,30H,1,5,14-21H2,(H,35,38)/t30-/m0/s1
InChIKeyFCDFWCIYTPKRKQ-PMERELPUSA-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-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 118118457) is 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is FCDFWCIYTPKRKQ-PMERELPUSA-N. The full InChI is InChI=1S/C33H34FN3O3/c1-22-5-14-30(32(38)35-22)37-20-29-28(33(37)39)3-2-4-31(29)40-21-24-8-6-23(7-9-24)19-36-17-15-26(16-18-36)25-10-12-27(34)13-11-25/h2-4,6-13,26,30H,1,5,14-21H2,(H,35,38)/t30-/m0/s1.
What are the key properties of 4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-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-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 118118457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).