3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H47F2N9O4S — CID 175617703

About 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175617703) has the molecular formula C42H47F2N9O4S and a molecular weight of 811.96 g/mol. Its IUPAC name is 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 175617703
• Molecular Formula: C42H47F2N9O4S
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.34
• IUPAC Name: 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(N5CC[C@H](N(C)C6CC7(CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)C6)C(F)(F)C5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C42H47F2N9O4S/c1-23-21-45-36-35-26-5-10-33(47-27(26)6-9-31(35)58-37(36)39(56)46-23)52-15-12-32(42(43,44)22-52)49(2)25-19-41(20-25)13-16-51(17-14-41)24-4-7-28-30(18-24)50(3)40(57)53(28)29-8-11-34(54)48-38(29)55/h4-7,9-10,18,23,25,29,32,45H,8,11-17,19-22H2,1-3H3,(H,46,56)(H,48,54,55)/t23-,29?,32+/m1/s1
• InChIKey: VGNLFMIRPSOMCZ-GCABNSJUSA-N
• XLogP: 5.22
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175617703) is 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CC[C@H](N(C)C6CC7(CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)C6)C(F)(F)C5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is VGNLFMIRPSOMCZ-GCABNSJUSA-N. The full InChI is InChI=1S/C42H47F2N9O4S/c1-23-21-45-36-35-26-5-10-33(47-27(26)6-9-31(35)58-37(36)39(56)46-23)52-15-12-32(42(43,44)22-52)49(2)25-19-41(20-25)13-16-51(17-14-41)24-4-7-28-30(18-24)50(3)40(57)53(28)29-8-11-34(54)48-38(29)55/h4-7,9-10,18,23,25,29,32,45H,8,11-17,19-22H2,1-3H3,(H,46,56)(H,48,54,55)/t23-,29?,32+/m1/s1.

What are the key properties of 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 811.96 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[(4S)-3,3-difluoro-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]-methylamino]-7-azaspiro[3.5]nonan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175617703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).