3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C39H43F2N9O4S — CID 166461233

IUPAC3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H]1CNc2c(sc3ccc4nc(N5CCC(C(F)(F)CN6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)ccc4c23)C(=O)N1
InChIInChI=1S/C39H43F2N9O4S/c1-22-20-42-34-33-25-4-9-31(44-26(25)5-8-30(33)55-35(34)37(53)43-22)49-13-11-23(12-14-49)39(40,41)21-47-15-17-48(18-16-47)24-3-6-27-29(19-24)46(2)38(54)50(27)28-7-10-32(51)45-36(28)52/h3-6,8-9,19,22-23,28,42H,7,10-18,20-21H2,1-2H3,(H,43,53)(H,45,51,52)/t22-,28?/m1/s1
InChIKeyVRBBEBCYOWLWDU-WZOMIXFGSA-N
MW771.89 g/mol
LogP4.30
Rot. Bonds6

About 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461233) has the molecular formula C39H43F2N9O4S and a molecular weight of 771.89 g/mol. Its IUPAC name is 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166461233
Molecular FormulaC39H43F2N9O4S
Molecular Weight771.89 g/mol
Exact Mass771.31
IUPAC Name3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H]1CNc2c(sc3ccc4nc(N5CCC(C(F)(F)CN6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)ccc4c23)C(=O)N1
InChIInChI=1S/C39H43F2N9O4S/c1-22-20-42-34-33-25-4-9-31(44-26(25)5-8-30(33)55-35(34)37(53)43-22)49-13-11-23(12-14-49)39(40,41)21-47-15-17-48(18-16-47)24-3-6-27-29(19-24)46(2)38(54)50(27)28-7-10-32(51)45-36(28)52/h3-6,8-9,19,22-23,28,42H,7,10-18,20-21H2,1-2H3,(H,43,53)(H,45,51,52)/t22-,28?/m1/s1
InChIKeyVRBBEBCYOWLWDU-WZOMIXFGSA-N
XLogP4.30
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461233) is 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CCC(C(F)(F)CN6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)ccc4c23)C(=O)N1.
What is the InChIKey of 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is VRBBEBCYOWLWDU-WZOMIXFGSA-N. The full InChI is InChI=1S/C39H43F2N9O4S/c1-22-20-42-34-33-25-4-9-31(44-26(25)5-8-30(33)55-35(34)37(53)43-22)49-13-11-23(12-14-49)39(40,41)21-47-15-17-48(18-16-47)24-3-6-27-29(19-24)46(2)38(54)50(27)28-7-10-32(51)45-36(28)52/h3-6,8-9,19,22-23,28,42H,7,10-18,20-21H2,1-2H3,(H,43,53)(H,45,51,52)/t22-,28?/m1/s1.
What are the key properties of 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 771.89 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2,2-difluoro-2-[1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).