3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27FN4O4 — CID 169311100

IUPAC3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[C-]#[N+]c1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1OC
InChIInChI=1S/C27H27FN4O4/c1-29-22-4-3-16(11-24(22)36-2)14-31-9-7-17(8-10-31)19-12-18-15-32(27(35)20(18)13-21(19)28)23-5-6-25(33)30-26(23)34/h3-4,11-13,17,23H,5-10,14-15H2,2H3,(H,30,33,34)
InChIKeyLZQAYMFWARYRJP-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.53
Rot. Bonds5

About 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311100) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311100
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[C-]#[N+]c1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1OC
InChIInChI=1S/C27H27FN4O4/c1-29-22-4-3-16(11-24(22)36-2)14-31-9-7-17(8-10-31)19-12-18-15-32(27(35)20(18)13-21(19)28)23-5-6-25(33)30-26(23)34/h3-4,11-13,17,23H,5-10,14-15H2,2H3,(H,30,33,34)
InChIKeyLZQAYMFWARYRJP-UHFFFAOYSA-N
XLogP3.53
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310547
3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310056
N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 169310590
3-[5-fluoro-6-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310948
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310069
3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310246
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311100) is 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1OC.
What is the InChIKey of 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LZQAYMFWARYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-29-22-4-3-16(11-24(22)36-2)14-31-9-7-17(8-10-31)19-12-18-15-32(27(35)20(18)13-21(19)28)23-5-6-25(33)30-26(23)34/h3-4,11-13,17,23H,5-10,14-15H2,2H3,(H,30,33,34).
What are the key properties of 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 490.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).