3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C37H39F2N9O4S — CID 166461312

IUPAC3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H]1CNc2c(sc3ccc4nc(N5CCN([C@@H]6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6(F)F)CC5)ccc4c23)C(=O)N1
InChIInChI=1S/C37H39F2N9O4S/c1-20-18-40-32-31-22-4-9-29(42-23(22)5-8-27(31)53-33(32)35(51)41-20)46-15-13-45(14-16-46)28-11-12-47(19-37(28,38)39)21-3-6-24-26(17-21)44(2)36(52)48(24)25-7-10-30(49)43-34(25)50/h3-6,8-9,17,20,25,28,40H,7,10-16,18-19H2,1-2H3,(H,41,51)(H,43,49,50)/t20-,25?,28-/m1/s1
InChIKeyAEAPRJYYWWJTLT-VPFCBTBYSA-N
MW743.84 g/mol
LogP3.66
Rot. Bonds4

About 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461312) has the molecular formula C37H39F2N9O4S and a molecular weight of 743.84 g/mol. Its IUPAC name is 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166461312
Molecular FormulaC37H39F2N9O4S
Molecular Weight743.84 g/mol
Exact Mass743.28
IUPAC Name3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H]1CNc2c(sc3ccc4nc(N5CCN([C@@H]6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6(F)F)CC5)ccc4c23)C(=O)N1
InChIInChI=1S/C37H39F2N9O4S/c1-20-18-40-32-31-22-4-9-29(42-23(22)5-8-27(31)53-33(32)35(51)41-20)46-15-13-45(14-16-46)28-11-12-47(19-37(28,38)39)21-3-6-24-26(17-21)44(2)36(52)48(24)25-7-10-30(49)43-34(25)50/h3-6,8-9,17,20,25,28,40H,7,10-16,18-19H2,1-2H3,(H,41,51)(H,43,49,50)/t20-,25?,28-/m1/s1
InChIKeyAEAPRJYYWWJTLT-VPFCBTBYSA-N
XLogP3.66
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.84
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461312) is 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CCN([C@@H]6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6(F)F)CC5)ccc4c23)C(=O)N1.
What is the InChIKey of 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is AEAPRJYYWWJTLT-VPFCBTBYSA-N. The full InChI is InChI=1S/C37H39F2N9O4S/c1-20-18-40-32-31-22-4-9-29(42-23(22)5-8-27(31)53-33(32)35(51)41-20)46-15-13-45(14-16-46)28-11-12-47(19-37(28,38)39)21-3-6-24-26(17-21)44(2)36(52)48(24)25-7-10-30(49)43-34(25)50/h3-6,8-9,17,20,25,28,40H,7,10-16,18-19H2,1-2H3,(H,41,51)(H,43,49,50)/t20-,25?,28-/m1/s1.
What are the key properties of 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 743.84 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4R)-3,3-difluoro-4-[4-[(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]piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).