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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C46H47FN12O4 — CID 167151482

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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(-c2nc(-c3ccccn3)no2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C46H47FN12O4/c1-28-34(45-52-43(54-63-45)37-4-2-3-17-49-37)10-11-35(40(28)47)41-39(42(48)61)44-50-36-12-9-33(26-30(36)15-21-59(44)53-41)57-24-22-55(23-25-57)27-29-13-18-56(19-14-29)31-5-7-32(8-6-31)58-20-16-38(60)51-46(58)62/h2-12,17,26,29,50H,13-16,18-25,27H2,1H3,(H2,48,61)(H,51,60,62)
InChIKeyDRSJLZATFBPGDZ-UHFFFAOYSA-N
MW850.96 g/mol
LogP5.99
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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151482) has the molecular formula C46H47FN12O4 and a molecular weight of 850.96 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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151482
Molecular FormulaC46H47FN12O4
Molecular Weight850.96 g/mol
Exact Mass850.38
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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(-c2nc(-c3ccccn3)no2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c1F
InChIInChI=1S/C46H47FN12O4/c1-28-34(45-52-43(54-63-45)37-4-2-3-17-49-37)10-11-35(40(28)47)41-39(42(48)61)44-50-36-12-9-33(26-30(36)15-21-59(44)53-41)57-24-22-55(23-25-57)27-29-13-18-56(19-14-29)31-5-7-32(8-6-31)58-20-16-38(60)51-46(58)62/h2-12,17,26,29,50H,13-16,18-25,27H2,1H3,(H2,48,61)(H,51,60,62)
InChIKeyDRSJLZATFBPGDZ-UHFFFAOYSA-N
XLogP5.99
TPSA183.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.96
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151482) 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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(-c2nc(-c3ccccn3)no2)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is DRSJLZATFBPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN12O4/c1-28-34(45-52-43(54-63-45)37-4-2-3-17-49-37)10-11-35(40(28)47)41-39(42(48)61)44-50-36-12-9-33(26-30(36)15-21-59(44)53-41)57-24-22-55(23-25-57)27-29-13-18-56(19-14-29)31-5-7-32(8-6-31)58-20-16-38(60)51-46(58)62/h2-12,17,26,29,50H,13-16,18-25,27H2,1H3,(H2,48,61)(H,51,60,62).
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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 850.96 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).