methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C32H31ClFN5O3 — CID 171827035

IUPACmethyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCn4c(nc5c(C(C)c6ccc(Cl)cc6F)cccc54)C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c1-19(23-8-7-21(33)15-25(23)34)24-4-3-5-27-31(24)36-30-18-37(11-12-38(27)30)17-29-35-26-9-6-20(32(40)41-2)14-28(26)39(29)16-22-10-13-42-22/h3-9,14-15,19,22H,10-13,16-18H2,1-2H3/t19?,22-/m0/s1
InChIKeyAKRDOUIXLCBHRE-BPARTEKVSA-N
MW588.08 g/mol
LogP5.92
Rot. Bonds7

About methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 171827035) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID171827035
Molecular FormulaC32H31ClFN5O3
Molecular Weight588.08 g/mol
Exact Mass587.21
IUPAC Namemethyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCn4c(nc5c(C(C)c6ccc(Cl)cc6F)cccc54)C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c1-19(23-8-7-21(33)15-25(23)34)24-4-3-5-27-31(24)36-30-18-37(11-12-38(27)30)17-29-35-26-9-6-20(32(40)41-2)14-28(26)39(29)16-22-10-13-42-22/h3-9,14-15,19,22H,10-13,16-18H2,1-2H3/t19?,22-/m0/s1
InChIKeyAKRDOUIXLCBHRE-BPARTEKVSA-N
XLogP5.92
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 174352050
2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane
CID 171826962
methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522717
2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167547278
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175517449
methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175910546
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 172817501
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167686102
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171826903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 171827035) is methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCn4c(nc5c(C(C)c6ccc(Cl)cc6F)cccc54)C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is AKRDOUIXLCBHRE-BPARTEKVSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c1-19(23-8-7-21(33)15-25(23)34)24-4-3-5-27-31(24)36-30-18-37(11-12-38(27)30)17-29-35-26-9-6-20(32(40)41-2)14-28(26)39(29)16-22-10-13-42-22/h3-9,14-15,19,22H,10-13,16-18H2,1-2H3/t19?,22-/m0/s1.
What are the key properties of methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 588.08 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 171827035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).