8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C48H51F3N10O5 — CID 167151553

IUPAC8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)cc1
InChIInChI=1S/C48H51F3N10O5/c1-66-40-13-6-34(48(49,50)51)27-38(40)46(64)53-28-30-2-4-32(5-3-30)43-42(44(52)63)45-54-39-12-11-37(26-33(39)16-21-61(45)56-43)59-24-22-57(23-25-59)29-31-14-18-58(19-15-31)35-7-9-36(10-8-35)60-20-17-41(62)55-47(60)65/h2-13,26-27,31,54H,14-25,28-29H2,1H3,(H2,52,63)(H,53,64)(H,55,62,65)
InChIKeyFIVJUGAWGGQXKD-UHFFFAOYSA-N
MW904.99 g/mol
LogP6.39
Rot. Bonds11

About 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151553) has the molecular formula C48H51F3N10O5 and a molecular weight of 904.99 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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151553
Molecular FormulaC48H51F3N10O5
Molecular Weight904.99 g/mol
Exact Mass904.40
IUPAC Name8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)cc1
InChIInChI=1S/C48H51F3N10O5/c1-66-40-13-6-34(48(49,50)51)27-38(40)46(64)53-28-30-2-4-32(5-3-30)43-42(44(52)63)45-54-39-12-11-37(26-33(39)16-21-61(45)56-43)59-24-22-57(23-25-59)29-31-14-18-58(19-15-31)35-7-9-36(10-8-35)60-20-17-41(62)55-47(60)65/h2-13,26-27,31,54H,14-25,28-29H2,1H3,(H2,52,63)(H,53,64)(H,55,62,65)
InChIKeyFIVJUGAWGGQXKD-UHFFFAOYSA-N
XLogP6.39
TPSA170.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.99
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151553) is 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)cc1.
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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is FIVJUGAWGGQXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F3N10O5/c1-66-40-13-6-34(48(49,50)51)27-38(40)46(64)53-28-30-2-4-32(5-3-30)43-42(44(52)63)45-54-39-12-11-37(26-33(39)16-21-61(45)56-43)59-24-22-57(23-25-59)29-31-14-18-58(19-15-31)35-7-9-36(10-8-35)60-20-17-41(62)55-47(60)65/h2-13,26-27,31,54H,14-25,28-29H2,1H3,(H2,52,63)(H,53,64)(H,55,62,65).
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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 904.99 g/mol, XLogP of 6.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).