1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide

C44H45FN10O6 — CID 167003766

IUPAC1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide
SMILESCCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3F)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C44H45FN10O6/c1-5-25-19-31(37(57)22-36(25)56)39-50-51-44(60)55(39)29-12-11-27(32(45)20-29)23-46-41(58)26-15-17-54(18-16-26)28-13-14-33(38(21-28)61-6-2)48-43-47-24-35-40(49-43)52(3)34-10-8-7-9-30(34)42(59)53(35)4/h7-14,19-22,24,26,56-57H,5-6,15-18,23H2,1-4H3,(H,46,58)(H,51,60)(H,47,48,49)
InChIKeyNJODINBYAVBRHM-UHFFFAOYSA-N
MW828.91 g/mol
LogP6.16
Rot. Bonds11

About 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide

1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide (PubChem CID 167003766) has the molecular formula C44H45FN10O6 and a molecular weight of 828.91 g/mol. Its IUPAC name is 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide
PubChem CID167003766
Molecular FormulaC44H45FN10O6
Molecular Weight828.91 g/mol
Exact Mass828.35
IUPAC Name1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide
SMILESCCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3F)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C44H45FN10O6/c1-5-25-19-31(37(57)22-36(25)56)39-50-51-44(60)55(39)29-12-11-27(32(45)20-29)23-46-41(58)26-15-17-54(18-16-26)28-13-14-33(38(21-28)61-6-2)48-43-47-24-35-40(49-43)52(3)34-10-8-7-9-30(34)42(59)53(35)4/h7-14,19-22,24,26,56-57H,5-6,15-18,23H2,1-4H3,(H,46,58)(H,51,60)(H,47,48,49)
InChIKeyNJODINBYAVBRHM-UHFFFAOYSA-N
XLogP6.16
TPSA194.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide (CID 167003766) is 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide is CCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3F)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide?
The InChIKey is NJODINBYAVBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN10O6/c1-5-25-19-31(37(57)22-36(25)56)39-50-51-44(60)55(39)29-12-11-27(32(45)20-29)23-46-41(58)26-15-17-54(18-16-26)28-13-14-33(38(21-28)61-6-2)48-43-47-24-35-40(49-43)52(3)34-10-8-7-9-30(34)42(59)53(35)4/h7-14,19-22,24,26,56-57H,5-6,15-18,23H2,1-4H3,(H,46,58)(H,51,60)(H,47,48,49).
What are the key properties of 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide?
1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide has a molecular weight of 828.91 g/mol, XLogP of 6.16, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 167003766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).