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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C43H46FN11O4S — CID 167151511

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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cscn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C43H46FN11O4S/c1-26-32(42(58)48-35-24-60-25-46-35)7-8-33(38(26)44)39-37(40(45)57)41-47-34-9-6-31(22-28(34)12-17-55(41)50-39)53-20-18-51(19-21-53)23-27-10-14-52(15-11-27)29-2-4-30(5-3-29)54-16-13-36(56)49-43(54)59/h2-9,22,24-25,27,47H,10-21,23H2,1H3,(H2,45,57)(H,48,58)(H,49,56,59)
InChIKeyKLGJDNOOCJTABX-UHFFFAOYSA-N
MW831.98 g/mol
LogP5.59
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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151511) has the molecular formula C43H46FN11O4S and a molecular weight of 831.98 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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151511
Molecular FormulaC43H46FN11O4S
Molecular Weight831.98 g/mol
Exact Mass831.34
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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cscn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C43H46FN11O4S/c1-26-32(42(58)48-35-24-60-25-46-35)7-8-33(38(26)44)39-37(40(45)57)41-47-34-9-6-31(22-28(34)12-17-55(41)50-39)53-20-18-51(19-21-53)23-27-10-14-52(15-11-27)29-2-4-30(5-3-29)54-16-13-36(56)49-43(54)59/h2-9,22,24-25,27,47H,10-21,23H2,1H3,(H2,45,57)(H,48,58)(H,49,56,59)
InChIKeyKLGJDNOOCJTABX-UHFFFAOYSA-N
XLogP5.59
TPSA174.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 55.59
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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151511) 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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2cscn2)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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is KLGJDNOOCJTABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN11O4S/c1-26-32(42(58)48-35-24-60-25-46-35)7-8-33(38(26)44)39-37(40(45)57)41-47-34-9-6-31(22-28(34)12-17-55(41)50-39)53-20-18-51(19-21-53)23-27-10-14-52(15-11-27)29-2-4-30(5-3-29)54-16-13-36(56)49-43(54)59/h2-9,22,24-25,27,47H,10-21,23H2,1H3,(H2,45,57)(H,48,58)(H,49,56,59).
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-(1,3-thiazol-4-ylcarbamoyl)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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 831.98 g/mol, XLogP of 5.59, 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-(1,3-thiazol-4-ylcarbamoyl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).