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

C42H41FN10O5 — CID 167151402

IUPAC8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(C(=O)Cc6cccc(N7CCC(=O)NC7=O)c6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C42H41FN10O5/c1-24-5-3-8-33(45-24)47-41(57)30-10-11-31(37(43)25(30)2)38-36(39(44)56)40-46-32-12-9-28(23-27(32)13-16-53(40)49-38)50-17-19-51(20-18-50)35(55)22-26-6-4-7-29(21-26)52-15-14-34(54)48-42(52)58/h3-12,21,23,46H,13-20,22H2,1-2H3,(H2,44,56)(H,45,47,57)(H,48,54,58)
InChIKeySFYABWLFKYZLQP-UHFFFAOYSA-N
MW784.85 g/mol
LogP4.69
Rot. Bonds8

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

8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151402) has the molecular formula C42H41FN10O5 and a molecular weight of 784.85 g/mol. Its IUPAC name is 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151402
Molecular FormulaC42H41FN10O5
Molecular Weight784.85 g/mol
Exact Mass784.32
IUPAC Name8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(C(=O)Cc6cccc(N7CCC(=O)NC7=O)c6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C42H41FN10O5/c1-24-5-3-8-33(45-24)47-41(57)30-10-11-31(37(43)25(30)2)38-36(39(44)56)40-46-32-12-9-28(23-27(32)13-16-53(40)49-38)50-17-19-51(20-18-50)35(55)22-26-6-4-7-29(21-26)52-15-14-34(54)48-42(52)58/h3-12,21,23,46H,13-20,22H2,1-2H3,(H2,44,56)(H,45,47,57)(H,48,54,58)
InChIKeySFYABWLFKYZLQP-UHFFFAOYSA-N
XLogP4.69
TPSA187.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.85
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)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-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151402) is 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(C(=O)Cc6cccc(N7CCC(=O)NC7=O)c6)CC5)cc3CC4)c(F)c2C)n1.
What is the InChIKey of 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is SFYABWLFKYZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN10O5/c1-24-5-3-8-33(45-24)47-41(57)30-10-11-31(37(43)25(30)2)38-36(39(44)56)40-46-32-12-9-28(23-27(32)13-16-53(40)49-38)50-17-19-51(20-18-50)35(55)22-26-6-4-7-29(21-26)52-15-14-34(54)48-42(52)58/h3-12,21,23,46H,13-20,22H2,1-2H3,(H2,44,56)(H,45,47,57)(H,48,54,58).
What are the key properties of 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 784.85 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]acetyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).