3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H49F2N9O4 — CID 167190677

IUPAC3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6cc(-c7n[nH]c8c7C7C[C@@](C)(C8)C7(F)F)[nH]c6c4)C5=O)CC3)c21
InChIInChI=1S/C44H49F2N9O4/c1-42-22-28(44(42,45)46)36-31(23-42)49-50-37(36)30-20-26-6-7-27(21-29(26)47-30)54-19-14-43(40(54)58)12-17-52(18-13-43)24-25-10-15-53(16-11-25)32-4-3-5-33-38(32)51(2)41(59)55(33)34-8-9-35(56)48-39(34)57/h3-7,20-21,25,28,34,47H,8-19,22-24H2,1-2H3,(H,49,50)(H,48,56,57)/t28?,34?,42-/m0/s1
InChIKeyGEXNJBHNFDQDIF-LJQCXORQSA-N
MW805.93 g/mol
LogP5.61
Rot. Bonds6

About 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167190677) has the molecular formula C44H49F2N9O4 and a molecular weight of 805.93 g/mol. Its IUPAC name is 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID167190677
Molecular FormulaC44H49F2N9O4
Molecular Weight805.93 g/mol
Exact Mass805.39
IUPAC Name3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6cc(-c7n[nH]c8c7C7C[C@@](C)(C8)C7(F)F)[nH]c6c4)C5=O)CC3)c21
InChIInChI=1S/C44H49F2N9O4/c1-42-22-28(44(42,45)46)36-31(23-42)49-50-37(36)30-20-26-6-7-27(21-29(26)47-30)54-19-14-43(40(54)58)12-17-52(18-13-43)24-25-10-15-53(16-11-25)32-4-3-5-33-38(32)51(2)41(59)55(33)34-8-9-35(56)48-39(34)57/h3-7,20-21,25,28,34,47H,8-19,22-24H2,1-2H3,(H,49,50)(H,48,56,57)/t28?,34?,42-/m0/s1
InChIKeyGEXNJBHNFDQDIF-LJQCXORQSA-N
XLogP5.61
TPSA144.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167190677) is 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6cc(-c7n[nH]c8c7C7C[C@@](C)(C8)C7(F)F)[nH]c6c4)C5=O)CC3)c21.
What is the InChIKey of 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is GEXNJBHNFDQDIF-LJQCXORQSA-N. The full InChI is InChI=1S/C44H49F2N9O4/c1-42-22-28(44(42,45)46)36-31(23-42)49-50-37(36)30-20-26-6-7-27(21-29(26)47-30)54-19-14-43(40(54)58)12-17-52(18-13-43)24-25-10-15-53(16-11-25)32-4-3-5-33-38(32)51(2)41(59)55(33)34-8-9-35(56)48-39(34)57/h3-7,20-21,25,28,34,47H,8-19,22-24H2,1-2H3,(H,49,50)(H,48,56,57)/t28?,34?,42-/m0/s1.
What are the key properties of 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 805.93 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2-[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]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167190677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).