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

C45H51FN12O4 — CID 167151407

IUPAC2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cc(C)n(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C45H51FN12O4/c1-27-24-37(51-53(27)3)49-44(61)34-9-10-35(40(46)28(34)2)41-39(42(47)60)43-48-36-11-8-33(25-30(36)14-19-58(43)52-41)56-22-20-54(21-23-56)26-29-12-16-55(17-13-29)31-4-6-32(7-5-31)57-18-15-38(59)50-45(57)62/h4-11,24-25,29,48H,12-23,26H2,1-3H3,(H2,47,60)(H,49,51,61)(H,50,59,62)
InChIKeyHZLXIAMZGAKNBM-UHFFFAOYSA-N
MW842.98 g/mol
LogP5.18
Rot. Bonds9

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

2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151407) has the molecular formula C45H51FN12O4 and a molecular weight of 842.98 g/mol. Its IUPAC name is 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151407
Molecular FormulaC45H51FN12O4
Molecular Weight842.98 g/mol
Exact Mass842.41
IUPAC Name2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cc(C)n(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C45H51FN12O4/c1-27-24-37(51-53(27)3)49-44(61)34-9-10-35(40(46)28(34)2)41-39(42(47)60)43-48-36-11-8-33(25-30(36)14-19-58(43)52-41)56-22-20-54(21-23-56)26-29-12-16-55(17-13-29)31-4-6-32(7-5-31)57-18-15-38(59)50-45(57)62/h4-11,24-25,29,48H,12-23,26H2,1-3H3,(H2,47,60)(H,49,51,61)(H,50,59,62)
InChIKeyHZLXIAMZGAKNBM-UHFFFAOYSA-N
XLogP5.18
TPSA178.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.98
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-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 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151407) is 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2cc(C)n(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 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is HZLXIAMZGAKNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN12O4/c1-27-24-37(51-53(27)3)49-44(61)34-9-10-35(40(46)28(34)2)41-39(42(47)60)43-48-36-11-8-33(25-30(36)14-19-58(43)52-41)56-22-20-54(21-23-56)26-29-12-16-55(17-13-29)31-4-6-32(7-5-31)57-18-15-38(59)50-45(57)62/h4-11,24-25,29,48H,12-23,26H2,1-3H3,(H2,47,60)(H,49,51,61)(H,50,59,62).
What are the key properties of 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 842.98 g/mol, XLogP of 5.18, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]-2-fluoro-3-methylphenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).