(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H47F4N7O3 — CID 170705871

IUPAC(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(CCC(F)(F)F)CCCc8c7ccc7n[nH]c(F)c87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H47F4N7O3/c45-41-40-34-3-1-2-28(14-17-44(46,47)48)39(35(34)10-11-36(40)50-51-41)29-4-6-31(7-5-29)53-18-15-27(16-19-53)25-52-20-22-54(23-21-52)32-8-9-33-30(24-32)26-55(43(33)58)37-12-13-38(56)49-42(37)57/h4-11,24,27,37H,1-3,12-23,25-26H2,(H,50,51)(H,49,56,57)/t37-/m0/s1
InChIKeyHFXJJWXSAHZWAC-QNGWXLTQSA-N
MW797.90 g/mol
LogP6.98
Rot. Bonds8

About (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170705871) has the molecular formula C44H47F4N7O3 and a molecular weight of 797.90 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170705871
Molecular FormulaC44H47F4N7O3
Molecular Weight797.90 g/mol
Exact Mass797.37
IUPAC Name(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(CCC(F)(F)F)CCCc8c7ccc7n[nH]c(F)c87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H47F4N7O3/c45-41-40-34-3-1-2-28(14-17-44(46,47)48)39(35(34)10-11-36(40)50-51-41)29-4-6-31(7-5-29)53-18-15-27(16-19-53)25-52-20-22-54(23-21-52)32-8-9-33-30(24-32)26-55(43(33)58)37-12-13-38(56)49-42(37)57/h4-11,24,27,37H,1-3,12-23,25-26H2,(H,50,51)(H,49,56,57)/t37-/m0/s1
InChIKeyHFXJJWXSAHZWAC-QNGWXLTQSA-N
XLogP6.98
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170705581
6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705606
6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705625
(3R)-3-[6-[4-[[1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450392
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
(3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450397
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170450352
(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880
(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170705523
6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole
CID 170705505

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170705871) is (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(CCC(F)(F)F)CCCc8c7ccc7n[nH]c(F)c87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HFXJJWXSAHZWAC-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H47F4N7O3/c45-41-40-34-3-1-2-28(14-17-44(46,47)48)39(35(34)10-11-36(40)50-51-41)29-4-6-31(7-5-29)53-18-15-27(16-19-53)25-52-20-22-54(23-21-52)32-8-9-33-30(24-32)26-55(43(33)58)37-12-13-38(56)49-42(37)57/h4-11,24,27,37H,1-3,12-23,25-26H2,(H,50,51)(H,49,56,57)/t37-/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 797.90 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170705871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).