2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C54H63FN12O6 — CID 167003714

IUPAC2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCC(N4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C54H63FN12O6/c1-6-73-48-28-37(13-14-43(48)57-53-56-31-45-50(58-53)61(4)44-10-8-7-9-39(44)52(71)62(45)5)64-19-15-34(16-20-64)51(70)66-21-17-36(18-22-66)65-25-23-63(24-26-65)32-35-11-12-38(27-42(35)55)67-49(59-60-54(67)72)41-29-40(33(2)3)46(68)30-47(41)69/h7-14,27-31,33-34,36,68-69H,6,15-26,32H2,1-5H3,(H,60,72)(H,56,57,58)
InChIKeyVKIGKZWVWSUQDZ-UHFFFAOYSA-N
MW995.17 g/mol
LogP7.22
Rot. Bonds12

About 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167003714) has the molecular formula C54H63FN12O6 and a molecular weight of 995.17 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167003714
Molecular FormulaC54H63FN12O6
Molecular Weight995.17 g/mol
Exact Mass994.50
IUPAC Name2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCC(N4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C54H63FN12O6/c1-6-73-48-28-37(13-14-43(48)57-53-56-31-45-50(58-53)61(4)44-10-8-7-9-39(44)52(71)62(45)5)64-19-15-34(16-20-64)51(70)66-21-17-36(18-22-66)65-25-23-63(24-26-65)32-35-11-12-38(27-42(35)55)67-49(59-60-54(67)72)41-29-40(33(2)3)46(68)30-47(41)69/h7-14,27-31,33-34,36,68-69H,6,15-26,32H2,1-5H3,(H,60,72)(H,56,57,58)
InChIKeyVKIGKZWVWSUQDZ-UHFFFAOYSA-N
XLogP7.22
TPSA191.76 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.17
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167003714) is 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCOc1cc(N2CCC(C(=O)N3CCC(N4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is VKIGKZWVWSUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63FN12O6/c1-6-73-48-28-37(13-14-43(48)57-53-56-31-45-50(58-53)61(4)44-10-8-7-9-39(44)52(71)62(45)5)64-19-15-34(16-20-64)51(70)66-21-17-36(18-22-66)65-25-23-63(24-26-65)32-35-11-12-38(27-42(35)55)67-49(59-60-54(67)72)41-29-40(33(2)3)46(68)30-47(41)69/h7-14,27-31,33-34,36,68-69H,6,15-26,32H2,1-5H3,(H,60,72)(H,56,57,58).
What are the key properties of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 995.17 g/mol, XLogP of 7.22, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167003714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).