2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C54H63FN12O6 — CID 167018493

About 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167018493) has the molecular formula C54H63FN12O6 and a molecular weight of 995.17 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 167018493
• Molecular Formula: C54H63FN12O6
• Molecular Weight: 995.17 g/mol
• Exact Mass: 994.50
• IUPAC Name: 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(-c7cc(CC)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C54H63FN12O6/c1-5-35-27-41(47(69)30-46(35)68)49-59-60-54(72)67(49)39-12-11-37(42(55)28-39)33-64-25-23-63(24-26-64)32-34-15-19-66(20-16-34)51(70)36-17-21-65(22-18-36)38-13-14-43(48(29-38)73-6-2)57-53-56-31-45-50(58-53)61(3)44-10-8-7-9-40(44)52(71)62(45)4/h7-14,27-31,34,36,68-69H,5-6,15-26,32-33H2,1-4H3,(H,60,72)(H,56,57,58)
• InChIKey: IOKMSIDRDBQLRL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 191.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.17
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167018493) is 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(-c7cc(CC)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is IOKMSIDRDBQLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63FN12O6/c1-5-35-27-41(47(69)30-46(35)68)49-59-60-54(72)67(49)39-12-11-37(42(55)28-39)33-64-25-23-63(24-26-64)32-34-15-19-66(20-16-34)51(70)36-17-21-65(22-18-36)38-13-14-43(48(29-38)73-6-2)57-53-56-31-45-50(58-53)61(3)44-10-8-7-9-40(44)52(71)62(45)4/h7-14,27-31,34,36,68-69H,5-6,15-26,32-33H2,1-4H3,(H,60,72)(H,56,57,58).

What are the key properties of 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 995.17 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167018493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).