5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H37F2N7O5 — CID 167190364

IUPAC5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@@]12Cc3[nH]nc(-c4cc5ccc(N6CCC7(CCN(Cc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6=O)cc5[nH]4)c3[C@@H](C1)C2(F)F
InChIInChI=1S/C39H37F2N7O5/c1-37-17-25(39(37,40)41)31-28(18-37)44-45-32(31)27-15-21-3-4-22(16-26(21)42-27)47-13-10-38(36(47)53)8-11-46(12-9-38)19-20-2-5-23-24(14-20)35(52)48(34(23)51)29-6-7-30(49)43-33(29)50/h2-5,14-16,25,29,42H,6-13,17-19H2,1H3,(H,44,45)(H,43,49,50)/t25-,29?,37+/m1/s1
InChIKeyVVOBVGKWELDDPZ-QOBGIXHQSA-N
MW721.77 g/mol
LogP4.66
Rot. Bonds5

About 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167190364) has the molecular formula C39H37F2N7O5 and a molecular weight of 721.77 g/mol. Its IUPAC name is 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167190364
Molecular FormulaC39H37F2N7O5
Molecular Weight721.77 g/mol
Exact Mass721.28
IUPAC Name5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@@]12Cc3[nH]nc(-c4cc5ccc(N6CCC7(CCN(Cc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6=O)cc5[nH]4)c3[C@@H](C1)C2(F)F
InChIInChI=1S/C39H37F2N7O5/c1-37-17-25(39(37,40)41)31-28(18-37)44-45-32(31)27-15-21-3-4-22(16-26(21)42-27)47-13-10-38(36(47)53)8-11-46(12-9-38)19-20-2-5-23-24(14-20)35(52)48(34(23)51)29-6-7-30(49)43-33(29)50/h2-5,14-16,25,29,42H,6-13,17-19H2,1H3,(H,44,45)(H,43,49,50)/t25-,29?,37+/m1/s1
InChIKeyVVOBVGKWELDDPZ-QOBGIXHQSA-N
XLogP4.66
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.77
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167190364) is 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@]12Cc3[nH]nc(-c4cc5ccc(N6CCC7(CCN(Cc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6=O)cc5[nH]4)c3[C@@H](C1)C2(F)F.
What is the InChIKey of 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VVOBVGKWELDDPZ-QOBGIXHQSA-N. The full InChI is InChI=1S/C39H37F2N7O5/c1-37-17-25(39(37,40)41)31-28(18-37)44-45-32(31)27-15-21-3-4-22(16-26(21)42-27)47-13-10-38(36(47)53)8-11-46(12-9-38)19-20-2-5-23-24(14-20)35(52)48(34(23)51)29-6-7-30(49)43-33(29)50/h2-5,14-16,25,29,42H,6-13,17-19H2,1H3,(H,44,45)(H,43,49,50)/t25-,29?,37+/m1/s1.
What are the key properties of 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 721.77 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[(1R,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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167190364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).