N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide

C38H37F2N7O5 — CID 166113335

IUPACN-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CC[C@H]1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)c1ccc2cc(-c3n[nH]c4c3C3C[C@@](C)(C4)C3(F)F)[nH]c2c1
InChIInChI=1S/C38H37F2N7O5/c1-37-16-25(38(37,39)40)32-28(17-37)43-44-33(32)27-13-20-4-5-21(15-26(20)41-27)45(2)31(49)10-3-19-11-12-46(18-19)22-6-7-23-24(14-22)36(52)47(35(23)51)29-8-9-30(48)42-34(29)50/h4-7,13-15,19,25,29,41H,3,8-12,16-18H2,1-2H3,(H,43,44)(H,42,48,50)/t19-,25?,29?,37-/m0/s1
InChIKeyUGVFFSHPRRAXEK-JFYIJHEUSA-N
MW709.75 g/mol
LogP4.91
Rot. Bonds7

About N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide

N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide (PubChem CID 166113335) has the molecular formula C38H37F2N7O5 and a molecular weight of 709.75 g/mol. Its IUPAC name is N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide
PubChem CID166113335
Molecular FormulaC38H37F2N7O5
Molecular Weight709.75 g/mol
Exact Mass709.28
IUPAC NameN-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CC[C@H]1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)c1ccc2cc(-c3n[nH]c4c3C3C[C@@](C)(C4)C3(F)F)[nH]c2c1
InChIInChI=1S/C38H37F2N7O5/c1-37-16-25(38(37,39)40)32-28(17-37)43-44-33(32)27-13-20-4-5-21(15-26(20)41-27)45(2)31(49)10-3-19-11-12-46(18-19)22-6-7-23-24(14-22)36(52)47(35(23)51)29-8-9-30(48)42-34(29)50/h4-7,13-15,19,25,29,41H,3,8-12,16-18H2,1-2H3,(H,43,44)(H,42,48,50)/t19-,25?,29?,37-/m0/s1
InChIKeyUGVFFSHPRRAXEK-JFYIJHEUSA-N
XLogP4.91
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.75
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide?
The IUPAC name of N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide (CID 166113335) is N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide is CN(C(=O)CC[C@H]1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)c1ccc2cc(-c3n[nH]c4c3C3C[C@@](C)(C4)C3(F)F)[nH]c2c1.
What is the InChIKey of N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide?
The InChIKey is UGVFFSHPRRAXEK-JFYIJHEUSA-N. The full InChI is InChI=1S/C38H37F2N7O5/c1-37-16-25(38(37,39)40)32-28(17-37)43-44-33(32)27-13-20-4-5-21(15-26(20)41-27)45(2)31(49)10-3-19-11-12-46(18-19)22-6-7-23-24(14-22)36(52)47(35(23)51)29-8-9-30(48)42-34(29)50/h4-7,13-15,19,25,29,41H,3,8-12,16-18H2,1-2H3,(H,43,44)(H,42,48,50)/t19-,25?,29?,37-/m0/s1.
What are the key properties of N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide?
N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide has a molecular weight of 709.75 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indol-6-yl]-3-[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 166113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).