8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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

C45H47FN10O4 — CID 167151393

IUPAC8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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(C6CC(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7)C6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C45H47FN10O4/c1-25-4-3-5-37(48-25)51-44(59)33-11-12-34(40(46)26(33)2)41-39(42(47)58)43-50-35-13-10-31(22-28(35)16-17-56(43)53-41)54-18-20-55(21-19-54)32-23-29(24-32)27-6-8-30(9-7-27)49-36-14-15-38(57)52-45(36)60/h3-13,22,29,32,36,49-50H,14-21,23-24H2,1-2H3,(H2,47,58)(H,48,51,59)(H,52,57,60)/t29?,32?,36-/m1/s1
InChIKeyGJXIXCBGPRSIEP-XMEKJGBOSA-N
MW810.93 g/mol
LogP5.64
Rot. Bonds9

About 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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 167151393) has the molecular formula C45H47FN10O4 and a molecular weight of 810.93 g/mol. Its IUPAC name is 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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 CID167151393
Molecular FormulaC45H47FN10O4
Molecular Weight810.93 g/mol
Exact Mass810.38
IUPAC Name8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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(C6CC(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7)C6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C45H47FN10O4/c1-25-4-3-5-37(48-25)51-44(59)33-11-12-34(40(46)26(33)2)41-39(42(47)58)43-50-35-13-10-31(22-28(35)16-17-56(43)53-41)54-18-20-55(21-19-54)32-23-29(24-32)27-6-8-30(9-7-27)49-36-14-15-38(57)52-45(36)60/h3-13,22,29,32,36,49-50H,14-21,23-24H2,1-2H3,(H2,47,58)(H,48,51,59)(H,52,57,60)/t29?,32?,36-/m1/s1
InChIKeyGJXIXCBGPRSIEP-XMEKJGBOSA-N
XLogP5.64
TPSA179.61 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.93
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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

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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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 167151393) is 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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(C6CC(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7)C6)CC5)cc3CC4)c(F)c2C)n1.
What is the InChIKey of 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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 GJXIXCBGPRSIEP-XMEKJGBOSA-N. The full InChI is InChI=1S/C45H47FN10O4/c1-25-4-3-5-37(48-25)51-44(59)33-11-12-34(40(46)26(33)2)41-39(42(47)58)43-50-35-13-10-31(22-28(35)16-17-56(43)53-41)54-18-20-55(21-19-54)32-23-29(24-32)27-6-8-30(9-7-27)49-36-14-15-38(57)52-45(36)60/h3-13,22,29,32,36,49-50H,14-21,23-24H2,1-2H3,(H2,47,58)(H,48,51,59)(H,52,57,60)/t29?,32?,36-/m1/s1.
What are the key properties of 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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 810.93 g/mol, XLogP of 5.64, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]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 167151393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).