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

C45H47FN10O6 — CID 167003806

IUPACN-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
SMILESCCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C45H47FN10O6/c1-6-62-39-20-28(13-14-34(39)49-44-48-24-36-41(50-44)53(4)35-10-8-7-9-30(35)43(60)54(36)5)55-17-15-26(16-18-55)42(59)47-23-27-11-12-29(19-33(27)46)56-40(51-52-45(56)61)32-21-31(25(2)3)37(57)22-38(32)58/h7-14,19-22,24-26,57-58H,6,15-18,23H2,1-5H3,(H,47,59)(H,52,61)(H,48,49,50)
InChIKeyWYORDXIDQSDDQD-UHFFFAOYSA-N
MW842.93 g/mol
LogP6.72
Rot. Bonds11

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

N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide (PubChem CID 167003806) has the molecular formula C45H47FN10O6 and a molecular weight of 842.93 g/mol. Its IUPAC name is N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
PubChem CID167003806
Molecular FormulaC45H47FN10O6
Molecular Weight842.93 g/mol
Exact Mass842.37
IUPAC NameN-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
SMILESCCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C45H47FN10O6/c1-6-62-39-20-28(13-14-34(39)49-44-48-24-36-41(50-44)53(4)35-10-8-7-9-30(35)43(60)54(36)5)55-17-15-26(16-18-55)42(59)47-23-27-11-12-29(19-33(27)46)56-40(51-52-45(56)61)32-21-31(25(2)3)37(57)22-38(32)58/h7-14,19-22,24-26,57-58H,6,15-18,23H2,1-5H3,(H,47,59)(H,52,61)(H,48,49,50)
InChIKeyWYORDXIDQSDDQD-UHFFFAOYSA-N
XLogP6.72
TPSA194.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.93
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?
The IUPAC name of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide (CID 167003806) is N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide is CCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?
The InChIKey is WYORDXIDQSDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN10O6/c1-6-62-39-20-28(13-14-34(39)49-44-48-24-36-41(50-44)53(4)35-10-8-7-9-30(35)43(60)54(36)5)55-17-15-26(16-18-55)42(59)47-23-27-11-12-29(19-33(27)46)56-40(51-52-45(56)61)32-21-31(25(2)3)37(57)22-38(32)58/h7-14,19-22,24-26,57-58H,6,15-18,23H2,1-5H3,(H,47,59)(H,52,61)(H,48,49,50).
What are the key properties of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?
N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide has a molecular weight of 842.93 g/mol, XLogP of 6.72, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 167003806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).