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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C54H63FN12O8S — CID 170547929

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-methyl-11-methylsulfonylpyrimido[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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 170547929) has the molecular formula C54H63FN12O8S and a molecular weight of 1059.24 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-methyl-11-methylsulfonylpyrimido[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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 170547929
• Molecular Formula: C54H63FN12O8S
• Molecular Weight: 1059.24 g/mol
• Exact Mass: 1058.46
• 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-methyl-11-methylsulfonylpyrimido[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(S(C)(=O)=O)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C54H63FN12O8S/c1-5-35-27-41(47(69)30-46(35)68)49-59-60-54(72)66(49)39-12-11-37(42(55)28-39)33-63-25-23-62(24-26-63)32-34-15-19-65(20-16-34)51(70)36-17-21-64(22-18-36)38-13-14-43(48(29-38)75-6-2)57-53-56-31-45-50(58-53)67(76(4,73)74)44-10-8-7-9-40(44)52(71)61(45)3/h7-14,27-31,34,36,68-69H,5-6,15-26,32-33H2,1-4H3,(H,60,72)(H,56,57,58)
• InChIKey: ODZJFUGYRRYRQS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 225.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.24
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-methyl-11-methylsulfonylpyrimido[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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 170547929) 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-methyl-11-methylsulfonylpyrimido[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-methyl-11-methylsulfonylpyrimido[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-methyl-11-methylsulfonylpyrimido[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(S(C)(=O)=O)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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is ODZJFUGYRRYRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63FN12O8S/c1-5-35-27-41(47(69)30-46(35)68)49-59-60-54(72)66(49)39-12-11-37(42(55)28-39)33-63-25-23-62(24-26-63)32-34-15-19-65(20-16-34)51(70)36-17-21-64(22-18-36)38-13-14-43(48(29-38)75-6-2)57-53-56-31-45-50(58-53)67(76(4,73)74)44-10-8-7-9-40(44)52(71)61(45)3/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-methyl-11-methylsulfonylpyrimido[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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 1059.24 g/mol, XLogP of 6.23, 14 rotatable bonds, 4 hydrogen bond donors, and 16 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-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 170547929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).