3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H22FN5O5 — CID 146635943

IUPAC3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC6CC6)cc5F)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22FN5O5/c26-19-10-16(36-15-4-5-15)6-7-20(19)31-11-14(28-29-31)13-35-22-3-1-2-17-18(22)12-30(25(17)34)21-8-9-23(32)27-24(21)33/h1-3,6-7,10-11,15,21H,4-5,8-9,12-13H2,(H,27,32,33)
InChIKeyJDKUTSQYGQDUCN-UHFFFAOYSA-N
MW491.48 g/mol
LogP2.29
Rot. Bonds7

About 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146635943) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146635943
Molecular FormulaC25H22FN5O5
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC Name3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC6CC6)cc5F)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22FN5O5/c26-19-10-16(36-15-4-5-15)6-7-20(19)31-11-14(28-29-31)13-35-22-3-1-2-17-18(22)12-30(25(17)34)21-8-9-23(32)27-24(21)33/h1-3,6-7,10-11,15,21H,4-5,8-9,12-13H2,(H,27,32,33)
InChIKeyJDKUTSQYGQDUCN-UHFFFAOYSA-N
XLogP2.29
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146635943) is 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC6CC6)cc5F)nn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JDKUTSQYGQDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O5/c26-19-10-16(36-15-4-5-15)6-7-20(19)31-11-14(28-29-31)13-35-22-3-1-2-17-18(22)12-30(25(17)34)21-8-9-23(32)27-24(21)33/h1-3,6-7,10-11,15,21H,4-5,8-9,12-13H2,(H,27,32,33).
What are the key properties of 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-(4-cyclopropyloxy-2-fluorophenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146635943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).