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

C33H35FN4O3 — CID 118118574

IUPAC4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H35FN4O3/c1-23-5-14-30(32(39)35-23)38-21-29-28(33(38)40)3-2-4-31(29)41-22-26-8-6-24(7-9-26)19-36-15-17-37(18-16-36)20-25-10-12-27(34)13-11-25/h2-4,6-13,30H,1,5,14-22H2,(H,35,39)
InChIKeyDBQCGMFRXGUTEC-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.47
Rot. Bonds8

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

4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118574) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID118118574
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC Name4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H35FN4O3/c1-23-5-14-30(32(39)35-23)38-21-29-28(33(38)40)3-2-4-31(29)41-22-26-8-6-24(7-9-26)19-36-15-17-37(18-16-36)20-25-10-12-27(34)13-11-25/h2-4,6-13,30H,1,5,14-22H2,(H,35,39)
InChIKeyDBQCGMFRXGUTEC-UHFFFAOYSA-N
XLogP4.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118574) is 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-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-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is DBQCGMFRXGUTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-23-5-14-30(32(39)35-23)38-21-29-28(33(38)40)3-2-4-31(29)41-22-26-8-6-24(7-9-26)19-36-15-17-37(18-16-36)20-25-10-12-27(34)13-11-25/h2-4,6-13,30H,1,5,14-22H2,(H,35,39).
What are the key properties of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 554.67 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).