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

C48H53FN10O5 — CID 167151741

IUPAC8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c(F)c1C
InChIInChI=1S/C48H53FN10O5/c1-30-33(28-51-47(62)37-5-3-4-6-40(37)64-2)7-13-38(43(30)49)44-42(45(50)61)46-52-39-14-12-36(27-32(39)17-22-59(46)54-44)57-25-23-55(24-26-57)29-31-15-19-56(20-16-31)34-8-10-35(11-9-34)58-21-18-41(60)53-48(58)63/h3-14,27,31,52H,15-26,28-29H2,1-2H3,(H2,50,61)(H,51,62)(H,53,60,63)
InChIKeyNQQDTIKRLUVGPU-UHFFFAOYSA-N
MW869.01 g/mol
LogP5.82
Rot. Bonds11

About 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151741) has the molecular formula C48H53FN10O5 and a molecular weight of 869.01 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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151741
Molecular FormulaC48H53FN10O5
Molecular Weight869.01 g/mol
Exact Mass868.42
IUPAC Name8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c(F)c1C
InChIInChI=1S/C48H53FN10O5/c1-30-33(28-51-47(62)37-5-3-4-6-40(37)64-2)7-13-38(43(30)49)44-42(45(50)61)46-52-39-14-12-36(27-32(39)17-22-59(46)54-44)57-25-23-55(24-26-57)29-31-15-19-56(20-16-31)34-8-10-35(11-9-34)58-21-18-41(60)53-48(58)63/h3-14,27,31,52H,15-26,28-29H2,1-2H3,(H2,50,61)(H,51,62)(H,53,60,63)
InChIKeyNQQDTIKRLUVGPU-UHFFFAOYSA-N
XLogP5.82
TPSA170.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.01
LogP ≤ 55.82
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-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151741) is 8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc2CC3)c(F)c1C.
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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is NQQDTIKRLUVGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53FN10O5/c1-30-33(28-51-47(62)37-5-3-4-6-40(37)64-2)7-13-38(43(30)49)44-42(45(50)61)46-52-39-14-12-36(27-32(39)17-22-59(46)54-44)57-25-23-55(24-26-57)29-31-15-19-56(20-16-31)34-8-10-35(11-9-34)58-21-18-41(60)53-48(58)63/h3-14,27,31,52H,15-26,28-29H2,1-2H3,(H2,50,61)(H,51,62)(H,53,60,63).
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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-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-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 869.01 g/mol, XLogP of 5.82, 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-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).