7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid

C23H30F2N4O4 — CID 177160328

IUPAC7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1CC2(C1)CN(c1c(F)cc(NC3CCC(=O)NC3=O)cc1F)C2
InChIInChI=1S/C23H30F2N4O4/c24-16-9-15(26-18-6-7-19(30)27-22(18)33)10-17(25)21(16)29-13-23(14-29)11-28(12-23)8-4-2-1-3-5-20(31)32/h9-10,18,26H,1-8,11-14H2,(H,31,32)(H,27,30,33)
InChIKeyXIAOKFFHKUJFSV-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.34
Rot. Bonds10

About 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid

7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid (PubChem CID 177160328) has the molecular formula C23H30F2N4O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid
PubChem CID177160328
Molecular FormulaC23H30F2N4O4
Molecular Weight464.51 g/mol
Exact Mass464.22
IUPAC Name7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1CC2(C1)CN(c1c(F)cc(NC3CCC(=O)NC3=O)cc1F)C2
InChIInChI=1S/C23H30F2N4O4/c24-16-9-15(26-18-6-7-19(30)27-22(18)33)10-17(25)21(16)29-13-23(14-29)11-28(12-23)8-4-2-1-3-5-20(31)32/h9-10,18,26H,1-8,11-14H2,(H,31,32)(H,27,30,33)
InChIKeyXIAOKFFHKUJFSV-UHFFFAOYSA-N
XLogP2.34
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid with MolForge

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Related Compounds

5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 177160644
2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-4-yl]acetic acid
CID 166472355
[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]carbamic acid
CID 154941373
2-[1-[5-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505941
2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid
CID 166899983
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoic acid
CID 167462739
3-[3-[1-(6-aminohexyl)piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170749885
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935
3-[4-[4-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166168049
ethane;3-(3-fluoro-4-propan-2-ylanilino)piperidine-2,6-dione
CID 170749603
tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane
CID 177044299

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid?
The IUPAC name of 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid (CID 177160328) is 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid?
The canonical SMILES for 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid is O=C(O)CCCCCCN1CC2(C1)CN(c1c(F)cc(NC3CCC(=O)NC3=O)cc1F)C2.
What is the InChIKey of 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid?
The InChIKey is XIAOKFFHKUJFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4/c24-16-9-15(26-18-6-7-19(30)27-22(18)33)10-17(25)21(16)29-13-23(14-29)11-28(12-23)8-4-2-1-3-5-20(31)32/h9-10,18,26H,1-8,11-14H2,(H,31,32)(H,27,30,33).
What are the key properties of 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid?
7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid has a molecular weight of 464.51 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid is sourced from PubChem (CID 177160328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).