tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate

C23H25ClFN3O2 — CID 171827036

IUPACtert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
SMILESCC(c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25ClFN3O2/c1-14(16-9-8-15(24)12-18(16)25)17-6-5-7-19-21(17)26-20-13-27(10-11-28(19)20)22(29)30-23(2,3)4/h5-9,12,14H,10-11,13H2,1-4H3
InChIKeyPBEYDVRSUOVUHS-UHFFFAOYSA-N
MW429.92 g/mol
LogP5.73
Rot. Bonds2

About tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate

tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate (PubChem CID 171827036) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
PubChem CID171827036
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Nametert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
SMILESCC(c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25ClFN3O2/c1-14(16-9-8-15(24)12-18(16)25)17-6-5-7-19-21(17)26-20-13-27(10-11-28(19)20)22(29)30-23(2,3)4/h5-9,12,14H,10-11,13H2,1-4H3
InChIKeyPBEYDVRSUOVUHS-UHFFFAOYSA-N
XLogP5.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
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
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-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125454860
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 3-[(3-chloro-2-fluorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177231458
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 162586824
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The IUPAC name of tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate (CID 171827036) is tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The canonical SMILES for tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate is CC(c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The InChIKey is PBEYDVRSUOVUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-14(16-9-8-15(24)12-18(16)25)17-6-5-7-19-21(17)26-20-13-27(10-11-28(19)20)22(29)30-23(2,3)4/h5-9,12,14H,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate has a molecular weight of 429.92 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 171827036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).