5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H37F2N7O6 — CID 176891587

IUPAC5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C41H37F2N7O6/c1-21-37(22(2)56-46-21)23-6-11-32-31(18-23)44-38(33-4-3-5-36(52)48(33)26-8-10-29(42)30(43)20-26)49(32)24-14-16-47(17-15-24)25-7-9-27-28(19-25)41(55)50(40(27)54)34-12-13-35(51)45-39(34)53/h6-11,18-20,24,33-34H,3-5,12-17H2,1-2H3,(H,45,51,53)/t33-,34?/m0/s1
InChIKeyRMYWBGAZBRYPSE-CDRRMRQFSA-N
MW761.79 g/mol
LogP6.09
Rot. Bonds6

About 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176891587) has the molecular formula C41H37F2N7O6 and a molecular weight of 761.79 g/mol. Its IUPAC name is 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176891587
Molecular FormulaC41H37F2N7O6
Molecular Weight761.79 g/mol
Exact Mass761.28
IUPAC Name5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C41H37F2N7O6/c1-21-37(22(2)56-46-21)23-6-11-32-31(18-23)44-38(33-4-3-5-36(52)48(33)26-8-10-29(42)30(43)20-26)49(32)24-14-16-47(17-15-24)25-7-9-27-28(19-25)41(55)50(40(27)54)34-12-13-35(51)45-39(34)53/h6-11,18-20,24,33-34H,3-5,12-17H2,1-2H3,(H,45,51,53)/t33-,34?/m0/s1
InChIKeyRMYWBGAZBRYPSE-CDRRMRQFSA-N
XLogP6.09
TPSA150.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.79
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 172053308
N-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenyl]acetamide
CID 137641504
2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 137649906
2-[2-[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]acetyl]amino]propan-2-yl]-1H-benzimidazole-4-carboxamide
CID 168269352
2-[(1S)-1-[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]ethyl]-1H-benzimidazole-4-carboxamide
CID 168277490
2-[1-[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]acetyl]amino]-2-methylpropyl]-1H-benzimidazole-4-carboxamide
CID 168294648
US10343992, Example 158
CID 122590884
US10137110, Example 2-23-2
CID 130363906
(6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
CID 170456613
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457281
1-(3,4-Difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176891587) is 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RMYWBGAZBRYPSE-CDRRMRQFSA-N. The full InChI is InChI=1S/C41H37F2N7O6/c1-21-37(22(2)56-46-21)23-6-11-32-31(18-23)44-38(33-4-3-5-36(52)48(33)26-8-10-29(42)30(43)20-26)49(32)24-14-16-47(17-15-24)25-7-9-27-28(19-25)41(55)50(40(27)54)34-12-13-35(51)45-39(34)53/h6-11,18-20,24,33-34H,3-5,12-17H2,1-2H3,(H,45,51,53)/t33-,34?/m0/s1.
What are the key properties of 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 761.79 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176891587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).