8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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

C45H48FN11O4 — CID 167151396

IUPAC8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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(C[C@H]6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C45H48FN11O4/c1-27-4-3-5-37(48-27)50-44(60)34-11-12-35(40(46)28(34)2)41-39(42(47)59)43-49-36-13-10-33(24-30(36)15-19-57(43)52-41)54-22-20-53(21-23-54)25-29-14-17-55(26-29)31-6-8-32(9-7-31)56-18-16-38(58)51-45(56)61/h3-13,24,29,49H,14-23,25-26H2,1-2H3,(H2,47,59)(H,48,50,60)(H,51,58,61)/t29-/m1/s1
InChIKeyBMJNVJFVALIHNU-GDLZYMKVSA-N
MW825.95 g/mol
LogP5.45
Rot. Bonds9

About 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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 167151396) has the molecular formula C45H48FN11O4 and a molecular weight of 825.95 g/mol. Its IUPAC name is 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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 CID167151396
Molecular FormulaC45H48FN11O4
Molecular Weight825.95 g/mol
Exact Mass825.39
IUPAC Name8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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(C[C@H]6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C45H48FN11O4/c1-27-4-3-5-37(48-27)50-44(60)34-11-12-35(40(46)28(34)2)41-39(42(47)59)43-49-36-13-10-33(24-30(36)15-19-57(43)52-41)54-22-20-53(21-23-54)25-29-14-17-55(26-29)31-6-8-32(9-7-31)56-18-16-38(58)51-45(56)61/h3-13,24,29,49H,14-23,25-26H2,1-2H3,(H2,47,59)(H,48,50,60)(H,51,58,61)/t29-/m1/s1
InChIKeyBMJNVJFVALIHNU-GDLZYMKVSA-N
XLogP5.45
TPSA174.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 55.45
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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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 167151396) is 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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(C[C@H]6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc3CC4)c(F)c2C)n1.
What is the InChIKey of 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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 BMJNVJFVALIHNU-GDLZYMKVSA-N. The full InChI is InChI=1S/C45H48FN11O4/c1-27-4-3-5-37(48-27)50-44(60)34-11-12-35(40(46)28(34)2)41-39(42(47)59)43-49-36-13-10-33(24-30(36)15-19-57(43)52-41)54-22-20-53(21-23-54)25-29-14-17-55(26-29)31-6-8-32(9-7-31)56-18-16-38(58)51-45(56)61/h3-13,24,29,49H,14-23,25-26H2,1-2H3,(H2,47,59)(H,48,50,60)(H,51,58,61)/t29-/m1/s1.
What are the key properties of 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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 825.95 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]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 167151396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).