4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C53H62F4N8O5 — CID 177178569

About 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 177178569) has the molecular formula C53H62F4N8O5 and a molecular weight of 967.12 g/mol. Its IUPAC name is 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 177178569
• Molecular Formula: C53H62F4N8O5
• Molecular Weight: 967.12 g/mol
• Exact Mass: 966.48
• IUPAC Name: 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCCC(=O)NCc5ccc(COc6ccc7c(c6)N(C)CC(=O)NC(C)C7)cc5)CC4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C53H62F4N8O5/c1-35-26-38-18-20-41(29-48(38)63(3)32-51(67)61-35)70-33-37-16-14-36(15-17-37)30-60-50(66)13-6-5-7-24-64-25-22-45(43(54)31-64)62-44-11-8-12-47-42(44)28-40(65(47)34-53(55,56)57)10-9-23-59-46-21-19-39(52(68)58-2)27-49(46)69-4/h8,11-12,14-21,27-29,35,43,45,59,62H,5-7,13,22-26,30-34H2,1-4H3,(H,58,68)(H,60,66)(H,61,67)
• InChIKey: BQDLCWMTWFVCNT-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 141.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.12
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 177178569) is 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCCC(=O)NCc5ccc(COc6ccc7c(c6)N(C)CC(=O)NC(C)C7)cc5)CC4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The InChIKey is BQDLCWMTWFVCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F4N8O5/c1-35-26-38-18-20-41(29-48(38)63(3)32-51(67)61-35)70-33-37-16-14-36(15-17-37)30-60-50(66)13-6-5-7-24-64-25-22-45(43(54)31-64)62-44-11-8-12-47-42(44)28-40(65(47)34-53(55,56)57)10-9-23-59-46-21-19-39(52(68)58-2)27-49(46)69-4/h8,11-12,14-21,27-29,35,43,45,59,62H,5-7,13,22-26,30-34H2,1-4H3,(H,58,68)(H,60,66)(H,61,67).

What are the key properties of 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 967.12 g/mol, XLogP of 7.81, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-[6-[[4-[(1,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl)oxymethyl]phenyl]methylamino]-6-oxohexyl]-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 177178569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).