4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide

C22H23FN4O4 — CID 166797565

IUPAC4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
SMILESNC(=O)C1=C(F)C(CNC2C=CC=C3C(=O)N([C@@H]4CCC(=O)NC4=O)C[C@H]32)=CC2CC12
InChIInChI=1S/C22H23FN4O4/c23-19-11(6-10-7-13(10)18(19)20(24)29)8-25-15-3-1-2-12-14(15)9-27(22(12)31)16-4-5-17(28)26-21(16)30/h1-3,6,10,13-16,25H,4-5,7-9H2,(H2,24,29)(H,26,28,30)/t10?,13?,14-,15?,16-/m1/s1
InChIKeyUYOKHCKHVXFMCJ-WVJJWILRSA-N
MW426.45 g/mol
LogP-0.01
Rot. Bonds5

About 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide

4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide (PubChem CID 166797565) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide.

Molecular Properties

Compound Name4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
PubChem CID166797565
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
SMILESNC(=O)C1=C(F)C(CNC2C=CC=C3C(=O)N([C@@H]4CCC(=O)NC4=O)C[C@H]32)=CC2CC12
InChIInChI=1S/C22H23FN4O4/c23-19-11(6-10-7-13(10)18(19)20(24)29)8-25-15-3-1-2-12-14(15)9-27(22(12)31)16-4-5-17(28)26-21(16)30/h1-3,6,10,13-16,25H,4-5,7-9H2,(H2,24,29)(H,26,28,30)/t10?,13?,14-,15?,16-/m1/s1
InChIKeyUYOKHCKHVXFMCJ-WVJJWILRSA-N
XLogP-0.01
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide 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-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 141245440
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 155677796
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 163512365
2-(2,6-Dioxopiperidin-3-yl)-7-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 169634189
(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632027
(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632091
(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632310
(1R,2S,5S)-N-[1-amino-3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632426
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 176541740
2-(2,6-Dioxopiperidin-3-yl)-6-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 176695473
N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178440087
N-[1-amino-3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178440166

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
The IUPAC name of 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide (CID 166797565) is 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide.
What is the SMILES notation for 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
The canonical SMILES for 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide is NC(=O)C1=C(F)C(CNC2C=CC=C3C(=O)N([C@@H]4CCC(=O)NC4=O)C[C@H]32)=CC2CC12.
What is the InChIKey of 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
The InChIKey is UYOKHCKHVXFMCJ-WVJJWILRSA-N. The full InChI is InChI=1S/C22H23FN4O4/c23-19-11(6-10-7-13(10)18(19)20(24)29)8-25-15-3-1-2-12-14(15)9-27(22(12)31)16-4-5-17(28)26-21(16)30/h1-3,6,10,13-16,25H,4-5,7-9H2,(H2,24,29)(H,26,28,30)/t10?,13?,14-,15?,16-/m1/s1.
What are the key properties of 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide is sourced from PubChem (CID 166797565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).