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

C50H54F3N11O6 — CID 167003719

IUPAC2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4C(F)(F)F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C50H54F3N11O6/c1-6-70-43-24-32(13-14-38(43)55-48-54-27-40-45(56-48)59(4)39-10-8-7-9-34(39)47(68)60(40)5)62-17-15-30(16-18-62)46(67)63-21-19-61(20-22-63)28-31-11-12-33(23-37(31)50(51,52)53)64-44(57-58-49(64)69)36-25-35(29(2)3)41(65)26-42(36)66/h7-14,23-27,29-30,65-66H,6,15-22,28H2,1-5H3,(H,58,69)(H,54,55,56)
InChIKeyIZADORWJDNJLJX-UHFFFAOYSA-N
MW962.05 g/mol
LogP7.63
Rot. Bonds11

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

2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167003719) has the molecular formula C50H54F3N11O6 and a molecular weight of 962.05 g/mol. Its IUPAC name is 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167003719
Molecular FormulaC50H54F3N11O6
Molecular Weight962.05 g/mol
Exact Mass961.42
IUPAC Name2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4C(F)(F)F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C50H54F3N11O6/c1-6-70-43-24-32(13-14-38(43)55-48-54-27-40-45(56-48)59(4)39-10-8-7-9-34(39)47(68)60(40)5)62-17-15-30(16-18-62)46(67)63-21-19-61(20-22-63)28-31-11-12-33(23-37(31)50(51,52)53)64-44(57-58-49(64)69)36-25-35(29(2)3)41(65)26-42(36)66/h7-14,23-27,29-30,65-66H,6,15-22,28H2,1-5H3,(H,58,69)(H,54,55,56)
InChIKeyIZADORWJDNJLJX-UHFFFAOYSA-N
XLogP7.63
TPSA188.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.05
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167003719) is 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4C(F)(F)F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is IZADORWJDNJLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F3N11O6/c1-6-70-43-24-32(13-14-38(43)55-48-54-27-40-45(56-48)59(4)39-10-8-7-9-34(39)47(68)60(40)5)62-17-15-30(16-18-62)46(67)63-21-19-61(20-22-63)28-31-11-12-33(23-37(31)50(51,52)53)64-44(57-58-49(64)69)36-25-35(29(2)3)41(65)26-42(36)66/h7-14,23-27,29-30,65-66H,6,15-22,28H2,1-5H3,(H,58,69)(H,54,55,56).
What are the key properties of 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 962.05 g/mol, XLogP of 7.63, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).