benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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

C55H58FN11O6 — CID 170553220

IUPACbenzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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
SMILESCc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)N(CC(=O)OCc9ccccc9)C8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C55H58FN11O6/c1-35-7-6-10-46(58-35)60-54(71)43-16-17-44(50(56)36(43)2)51-49(52(57)70)53-59-45-18-15-42(31-39(45)21-26-67(53)61-51)64-29-27-62(28-30-64)32-37-19-23-63(24-20-37)40-11-13-41(14-12-40)65-25-22-47(68)66(55(65)72)33-48(69)73-34-38-8-4-3-5-9-38/h3-18,31,37,59H,19-30,32-34H2,1-2H3,(H2,57,70)(H,58,60,71)
InChIKeyTZGNPXGDMKZWGM-UHFFFAOYSA-N
MW988.14 g/mol
LogP7.29
Rot. Bonds13

About benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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

benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 170553220) has the molecular formula C55H58FN11O6 and a molecular weight of 988.14 g/mol. Its IUPAC name is benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 Namebenzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 CID170553220
Molecular FormulaC55H58FN11O6
Molecular Weight988.14 g/mol
Exact Mass987.46
IUPAC Namebenzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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
SMILESCc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)N(CC(=O)OCc9ccccc9)C8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C55H58FN11O6/c1-35-7-6-10-46(58-35)60-54(71)43-16-17-44(50(56)36(43)2)51-49(52(57)70)53-59-45-18-15-42(31-39(45)21-26-67(53)61-51)64-29-27-62(28-30-64)32-37-19-23-63(24-20-37)40-11-13-41(14-12-40)65-25-22-47(68)66(55(65)72)33-48(69)73-34-38-8-4-3-5-9-38/h3-18,31,37,59H,19-30,32-34H2,1-2H3,(H2,57,70)(H,58,60,71)
InChIKeyTZGNPXGDMKZWGM-UHFFFAOYSA-N
XLogP7.29
TPSA191.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.14
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 170553220) is benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)N(CC(=O)OCc9ccccc9)C8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1.
What is the InChIKey of benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 TZGNPXGDMKZWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58FN11O6/c1-35-7-6-10-46(58-35)60-54(71)43-16-17-44(50(56)36(43)2)51-49(52(57)70)53-59-45-18-15-42(31-39(45)21-26-67(53)61-51)64-29-27-62(28-30-64)32-37-19-23-63(24-20-37)40-11-13-41(14-12-40)65-25-22-47(68)66(55(65)72)33-48(69)73-34-38-8-4-3-5-9-38/h3-18,31,37,59H,19-30,32-34H2,1-2H3,(H2,57,70)(H,58,60,71).
What are the key properties of benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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?
benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 988.14 g/mol, XLogP of 7.29, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[4-[4-[[4-[1-carbamoyl-2-[2-fluoro-3-methyl-4-[(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 170553220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).