8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C44H47FN12O5 — CID 167151408

IUPAC8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(C(=O)C5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C44H47FN12O5/c1-26-32(42(60)49-35-24-52(2)25-47-35)8-9-33(38(26)45)39-37(40(46)59)41-48-34-10-7-31(23-28(34)13-18-57(41)51-39)54-19-21-55(22-20-54)43(61)27-11-15-53(16-12-27)29-3-5-30(6-4-29)56-17-14-36(58)50-44(56)62/h3-10,23-25,27,48H,11-22H2,1-2H3,(H2,46,59)(H,49,60)(H,50,58,62)
InChIKeyZPYGGNJAIBBDCW-UHFFFAOYSA-N
MW842.94 g/mol
LogP4.39
Rot. Bonds8

About 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151408) has the molecular formula C44H47FN12O5 and a molecular weight of 842.94 g/mol. Its IUPAC name is 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151408
Molecular FormulaC44H47FN12O5
Molecular Weight842.94 g/mol
Exact Mass842.38
IUPAC Name8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(C(=O)C5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C44H47FN12O5/c1-26-32(42(60)49-35-24-52(2)25-47-35)8-9-33(38(26)45)39-37(40(46)59)41-48-34-10-7-31(23-28(34)13-18-57(41)51-39)54-19-21-55(22-20-54)43(61)27-11-15-53(16-12-27)29-3-5-30(6-4-29)56-17-14-36(58)50-44(56)62/h3-10,23-25,27,48H,11-22H2,1-2H3,(H2,46,59)(H,49,60)(H,50,58,62)
InChIKeyZPYGGNJAIBBDCW-UHFFFAOYSA-N
XLogP4.39
TPSA196.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151408) is 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(C(=O)C5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F.
What is the InChIKey of 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is ZPYGGNJAIBBDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN12O5/c1-26-32(42(60)49-35-24-52(2)25-47-35)8-9-33(38(26)45)39-37(40(46)59)41-48-34-10-7-31(23-28(34)13-18-57(41)51-39)54-19-21-55(22-20-54)43(61)27-11-15-53(16-12-27)29-3-5-30(6-4-29)56-17-14-36(58)50-44(56)62/h3-10,23-25,27,48H,11-22H2,1-2H3,(H2,46,59)(H,49,60)(H,50,58,62).
What are the key properties of 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 842.94 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).