(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione

C23H28FN3O4 — CID 177018246

IUPAC(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione
SMILESCCN1CC[C@]2(O)c3c(cc4c(c3F)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2(CC)C1
InChIInChI=1S/C23H28FN3O4/c1-3-22-10-13-9-14-15(11-27(21(14)30)16-5-6-17(28)25-20(16)29)19(24)18(13)23(22,31)7-8-26(4-2)12-22/h9,16,31H,3-8,10-12H2,1-2H3,(H,25,28,29)/t16-,22?,23-/m0/s1
InChIKeyKNALTTXSGOEOMQ-GDTQQENISA-N
MW429.49 g/mol
LogP1.45
Rot. Bonds3

About (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione

(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione (PubChem CID 177018246) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione
PubChem CID177018246
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione
SMILESCCN1CC[C@]2(O)c3c(cc4c(c3F)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2(CC)C1
InChIInChI=1S/C23H28FN3O4/c1-3-22-10-13-9-14-15(11-27(21(14)30)16-5-6-17(28)25-20(16)29)19(24)18(13)23(22,31)7-8-26(4-2)12-22/h9,16,31H,3-8,10-12H2,1-2H3,(H,25,28,29)/t16-,22?,23-/m0/s1
InChIKeyKNALTTXSGOEOMQ-GDTQQENISA-N
XLogP1.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-[(2S)-7-ethyl-16-fluoro-2-hydroxy-12-oxo-5-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione
CID 177017847
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017638
3-[13-[(4-cyclopropyloxyphenyl)methyl]-15-ethyl-10-hydroxy-5-oxo-4,13-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7-trien-4-yl]piperidine-2,6-dione
CID 177018197
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
CID 171786471
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171828947
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione (CID 177018246) is (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione is CCN1CC[C@]2(O)c3c(cc4c(c3F)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2(CC)C1.
What is the InChIKey of (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione?
The InChIKey is KNALTTXSGOEOMQ-GDTQQENISA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-3-22-10-13-9-14-15(11-27(21(14)30)16-5-6-17(28)25-20(16)29)19(24)18(13)23(22,31)7-8-26(4-2)12-22/h9,16,31H,3-8,10-12H2,1-2H3,(H,25,28,29)/t16-,22?,23-/m0/s1.
What are the key properties of (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione?
(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione has a molecular weight of 429.49 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 177018246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).