(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

C29H31F4N3O4 — CID 177017847

IUPAC(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
SMILESCCC12Cc3cc4c(c(F)c3[C@]1(O)CCN(CC1C=CC(C(F)(F)F)=CC1)C2)CN([C@H]1CCC(=O)NC1=O)C4=O
InChIInChI=1S/C29H31F4N3O4/c1-2-27-12-17-11-19-20(14-36(26(19)39)21-7-8-22(37)34-25(21)38)24(30)23(17)28(27,40)9-10-35(15-27)13-16-3-5-18(6-4-16)29(31,32)33/h3,5-6,11,16,21,40H,2,4,7-10,12-15H2,1H3,(H,34,37,38)/t16?,21-,27?,28+/m0/s1
InChIKeyUYJHPUFWSXSISG-NNQVEOPXSA-N
MW561.58 g/mol
LogP3.50
Rot. Bonds4

About (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

(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 (PubChem CID 177017847) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177017847
Molecular FormulaC29H31F4N3O4
Molecular Weight561.58 g/mol
Exact Mass561.23
IUPAC Name(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
SMILESCCC12Cc3cc4c(c(F)c3[C@]1(O)CCN(CC1C=CC(C(F)(F)F)=CC1)C2)CN([C@H]1CCC(=O)NC1=O)C4=O
InChIInChI=1S/C29H31F4N3O4/c1-2-27-12-17-11-19-20(14-36(26(19)39)21-7-8-22(37)34-25(21)38)24(30)23(17)28(27,40)9-10-35(15-27)13-16-3-5-18(6-4-16)29(31,32)33/h3,5-6,11,16,21,40H,2,4,7-10,12-15H2,1H3,(H,34,37,38)/t16?,21-,27?,28+/m0/s1
InChIKeyUYJHPUFWSXSISG-NNQVEOPXSA-N
XLogP3.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
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-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017962
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
3-[2-[(4R)-4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177018242
3-[7-[[6-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclohexa-1,5-dien-1-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 130389123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC12Cc3cc4c(c(F)c3[C@]1(O)CCN(CC1C=CC(C(F)(F)F)=CC1)C2)CN([C@H]1CCC(=O)NC1=O)C4=O.
What is the InChIKey of (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?
The InChIKey is UYJHPUFWSXSISG-NNQVEOPXSA-N. The full InChI is InChI=1S/C29H31F4N3O4/c1-2-27-12-17-11-19-20(14-36(26(19)39)21-7-8-22(37)34-25(21)38)24(30)23(17)28(27,40)9-10-35(15-27)13-16-3-5-18(6-4-16)29(31,32)33/h3,5-6,11,16,21,40H,2,4,7-10,12-15H2,1H3,(H,34,37,38)/t16?,21-,27?,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177017847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).