8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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

C46H48FN11O5 — CID 167151394

IUPAC8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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(=O)C6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C46H48FN11O5/c1-27-4-3-5-37(49-27)51-44(61)34-11-12-35(40(47)28(34)2)41-39(42(48)60)43-50-36-13-10-33(26-30(36)16-21-58(43)53-41)55-22-24-56(25-23-55)45(62)29-14-18-54(19-15-29)31-6-8-32(9-7-31)57-20-17-38(59)52-46(57)63/h3-13,26,29,50H,14-25H2,1-2H3,(H2,48,60)(H,49,51,61)(H,52,59,63)
InChIKeyQOVAFMJTYSKXBT-UHFFFAOYSA-N
MW853.96 g/mol
LogP5.36
Rot. Bonds8

About 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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 167151394) has the molecular formula C46H48FN11O5 and a molecular weight of 853.96 g/mol. Its IUPAC name is 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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 CID167151394
Molecular FormulaC46H48FN11O5
Molecular Weight853.96 g/mol
Exact Mass853.38
IUPAC Name8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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(=O)C6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C46H48FN11O5/c1-27-4-3-5-37(49-27)51-44(61)34-11-12-35(40(47)28(34)2)41-39(42(48)60)43-50-36-13-10-33(26-30(36)16-21-58(43)53-41)55-22-24-56(25-23-55)45(62)29-14-18-54(19-15-29)31-6-8-32(9-7-31)57-20-17-38(59)52-46(57)63/h3-13,26,29,50H,14-25H2,1-2H3,(H2,48,60)(H,49,51,61)(H,52,59,63)
InChIKeyQOVAFMJTYSKXBT-UHFFFAOYSA-N
XLogP5.36
TPSA191.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.96
LogP ≤ 55.36
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]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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 167151394) is 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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(=O)C6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc3CC4)c(F)c2C)n1.
What is the InChIKey of 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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 QOVAFMJTYSKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48FN11O5/c1-27-4-3-5-37(49-27)51-44(61)34-11-12-35(40(47)28(34)2)41-39(42(48)60)43-50-36-13-10-33(26-30(36)16-21-58(43)53-41)55-22-24-56(25-23-55)45(62)29-14-18-54(19-15-29)31-6-8-32(9-7-31)57-20-17-38(59)52-46(57)63/h3-13,26,29,50H,14-25H2,1-2H3,(H2,48,60)(H,49,51,61)(H,52,59,63).
What are the key properties of 8-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbonyl]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 853.96 g/mol, XLogP of 5.36, 8 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]piperidine-4-carbonyl]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 167151394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).