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

C44H49FN12O4 — CID 167151395

IUPAC8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C44H49FN12O4/c1-27-33(43(60)48-36-14-16-52(2)50-36)8-9-34(39(27)45)40-38(41(46)59)42-47-35-10-7-32(25-29(35)13-20-57(42)51-40)55-23-21-53(22-24-55)26-28-11-17-54(18-12-28)30-3-5-31(6-4-30)56-19-15-37(58)49-44(56)61/h3-10,14,16,25,28,47H,11-13,15,17-24,26H2,1-2H3,(H2,46,59)(H,48,50,60)(H,49,58,61)
InChIKeyKLWYWHBBKKTCHS-UHFFFAOYSA-N
MW828.95 g/mol
LogP4.87
Rot. Bonds9

About 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151395) has the molecular formula C44H49FN12O4 and a molecular weight of 828.95 g/mol. Its IUPAC name is 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151395
Molecular FormulaC44H49FN12O4
Molecular Weight828.95 g/mol
Exact Mass828.40
IUPAC Name8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C44H49FN12O4/c1-27-33(43(60)48-36-14-16-52(2)50-36)8-9-34(39(27)45)40-38(41(46)59)42-47-35-10-7-32(25-29(35)13-20-57(42)51-40)55-23-21-53(22-24-55)26-28-11-17-54(18-12-28)30-3-5-31(6-4-30)56-19-15-37(58)49-44(56)61/h3-10,14,16,25,28,47H,11-13,15,17-24,26H2,1-2H3,(H2,46,59)(H,48,50,60)(H,49,58,61)
InChIKeyKLWYWHBBKKTCHS-UHFFFAOYSA-N
XLogP4.87
TPSA178.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 54.87
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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151395) is 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2ccn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is KLWYWHBBKKTCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN12O4/c1-27-33(43(60)48-36-14-16-52(2)50-36)8-9-34(39(27)45)40-38(41(46)59)42-47-35-10-7-32(25-29(35)13-20-57(42)51-40)55-23-21-53(22-24-55)26-28-11-17-54(18-12-28)30-3-5-31(6-4-30)56-19-15-37(58)49-44(56)61/h3-10,14,16,25,28,47H,11-13,15,17-24,26H2,1-2H3,(H2,46,59)(H,48,50,60)(H,49,58,61).
What are the key properties of 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 828.95 g/mol, XLogP of 4.87, 9 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]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).