tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate

C58H70FN11O8 — CID 167151680

About tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate

tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate (PubChem CID 167151680) has the molecular formula C58H70FN11O8 and a molecular weight of 1068.26 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate
• PubChem CID: 167151680
• Molecular Formula: C58H70FN11O8
• Molecular Weight: 1068.26 g/mol
• Exact Mass: 1067.54
• IUPAC Name: tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate
• SMILES: Cc1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)N(CC(=O)OC(C)(C)C)C8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1
• InChI: InChI=1S/C58H70FN11O8/c1-36-10-9-11-46(61-36)68(34-48(72)77-57(3,4)5)55(75)43-17-18-44(51(59)37(43)2)52-50(53(60)74)54-62-45-19-16-42(32-39(45)22-27-70(54)63-52)66-30-28-64(29-31-66)33-38-20-24-65(25-21-38)40-12-14-41(15-13-40)67-26-23-47(71)69(56(67)76)35-49(73)78-58(6,7)8/h9-19,32,38,62H,20-31,33-35H2,1-8H3,(H2,60,74)
• InChIKey: ODWXCBFEVXQRLH-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 209.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.26
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate (CID 167151680) is tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate is Cc1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)N(CC(=O)OC(C)(C)C)C8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1.

What is the InChIKey of tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate?

The InChIKey is ODWXCBFEVXQRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70FN11O8/c1-36-10-9-11-46(61-36)68(34-48(72)77-57(3,4)5)55(75)43-17-18-44(51(59)37(43)2)52-50(53(60)74)54-62-45-19-16-42(32-39(45)22-27-70(54)63-52)66-30-28-64(29-31-66)33-38-20-24-65(25-21-38)40-12-14-41(15-13-40)67-26-23-47(71)69(56(67)76)35-49(73)78-58(6,7)8/h9-19,32,38,62H,20-31,33-35H2,1-8H3,(H2,60,74).

What are the key properties of tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate?

tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate has a molecular weight of 1068.26 g/mol, XLogP of 7.63, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2,6-dioxo-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 167151680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).