3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H30FN7O3 — CID 169310039

IUPAC3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)n1cc(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nn1
InChIInChI=1S/C24H30FN7O3/c1-24(2,3)32-14-16(27-28-32)13-29-6-8-30(9-7-29)20-10-15-12-31(23(35)17(15)11-18(20)25)19-4-5-21(33)26-22(19)34/h10-11,14,19H,4-9,12-13H2,1-3H3,(H,26,33,34)
InChIKeyJNUWZNDNOXQOFV-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.26
Rot. Bonds4

About 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310039) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310039
Molecular FormulaC24H30FN7O3
Molecular Weight483.55 g/mol
Exact Mass483.24
IUPAC Name3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)n1cc(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nn1
InChIInChI=1S/C24H30FN7O3/c1-24(2,3)32-14-16(27-28-32)13-29-6-8-30(9-7-29)20-10-15-12-31(23(35)17(15)11-18(20)25)19-4-5-21(33)26-22(19)34/h10-11,14,19H,4-9,12-13H2,1-3H3,(H,26,33,34)
InChIKeyJNUWZNDNOXQOFV-UHFFFAOYSA-N
XLogP1.26
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310071
3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309537
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[5-fluoro-6-[4-[(5-isocyano-1-methylpyrrol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311463
3-[5-fluoro-6-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310439
3-[6-[4-[(2-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309728
3-[6-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309506
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310506
3-[6-[4-[(3-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310254
3-[5-fluoro-6-[4-[(2-methyl-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310712
3-[5-fluoro-3-oxo-6-[4-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309553

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310039) is 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)n1cc(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nn1.
What is the InChIKey of 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JNUWZNDNOXQOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3/c1-24(2,3)32-14-16(27-28-32)13-29-6-8-30(9-7-29)20-10-15-12-31(23(35)17(15)11-18(20)25)19-4-5-21(33)26-22(19)34/h10-11,14,19H,4-9,12-13H2,1-3H3,(H,26,33,34).
What are the key properties of 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 483.55 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).