tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C39H50FN7O5 — CID 177119183

IUPACtert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2CN1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1
InChIInChI=1S/C39H50FN7O5/c1-39(2,3)52-38(51)47-24-27-9-10-29(47)22-28(27)23-43-12-14-44(15-13-43)25-35(48)45-16-18-46(19-17-45)37(50)32-20-26(8-11-33(32)40)21-34-30-6-4-5-7-31(30)36(49)42-41-34/h4-8,11,20,27-29H,9-10,12-19,21-25H2,1-3H3,(H,42,49)/t27-,28+,29-/m0/s1
InChIKeyBDSRJKXYLHKZRZ-NHKHRBQYSA-N
MW715.87 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 177119183) has the molecular formula C39H50FN7O5 and a molecular weight of 715.87 g/mol. Its IUPAC name is tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID177119183
Molecular FormulaC39H50FN7O5
Molecular Weight715.87 g/mol
Exact Mass715.39
IUPAC Nametert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2CN1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1
InChIInChI=1S/C39H50FN7O5/c1-39(2,3)52-38(51)47-24-27-9-10-29(47)22-28(27)23-43-12-14-44(15-13-43)25-35(48)45-16-18-46(19-17-45)37(50)32-20-26(8-11-33(32)40)21-34-30-6-4-5-7-31(30)36(49)42-41-34/h4-8,11,20,27-29H,9-10,12-19,21-25H2,1-3H3,(H,42,49)/t27-,28+,29-/m0/s1
InChIKeyBDSRJKXYLHKZRZ-NHKHRBQYSA-N
XLogP3.59
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.87
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate
CID 176579855
tert-butyl N-[1-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclopropyl]carbamate
CID 177119195
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate;ethane;(3Z)-hexa-1,3,5-triene
CID 145396312
4-[[3-[4-[2-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 177118998
tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
CID 176578541
tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-phenyl-3-pyridinyl]carbamate;ethane
CID 176579235
tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate
CID 177119003
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580676

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 177119183) is tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2CN1CCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1.
What is the InChIKey of tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BDSRJKXYLHKZRZ-NHKHRBQYSA-N. The full InChI is InChI=1S/C39H50FN7O5/c1-39(2,3)52-38(51)47-24-27-9-10-29(47)22-28(27)23-43-12-14-44(15-13-43)25-35(48)45-16-18-46(19-17-45)37(50)32-20-26(8-11-33(32)40)21-34-30-6-4-5-7-31(30)36(49)42-41-34/h4-8,11,20,27-29H,9-10,12-19,21-25H2,1-3H3,(H,42,49)/t27-,28+,29-/m0/s1.
What are the key properties of tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 715.87 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 177119183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).