benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

C26H27ClFN3O3 — CID 176974105

IUPACbenzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCC(C)(C)C(Nc1nc(Cl)c2n(c1=O)C(C(=O)OCc1ccccc1)CC2)c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN3O3/c1-26(2,3)21(17-9-11-18(28)12-10-17)29-23-24(32)31-19(22(27)30-23)13-14-20(31)25(33)34-15-16-7-5-4-6-8-16/h4-12,20-21H,13-15H2,1-3H3,(H,29,30)
InChIKeyZPBIXCDRDWPYMD-UHFFFAOYSA-N
MW483.97 g/mol
LogP5.47
Rot. Bonds6

About benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 176974105) has the molecular formula C26H27ClFN3O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
PubChem CID176974105
Molecular FormulaC26H27ClFN3O3
Molecular Weight483.97 g/mol
Exact Mass483.17
IUPAC Namebenzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCC(C)(C)C(Nc1nc(Cl)c2n(c1=O)C(C(=O)OCc1ccccc1)CC2)c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN3O3/c1-26(2,3)21(17-9-11-18(28)12-10-17)29-23-24(32)31-19(22(27)30-23)13-14-20(31)25(33)34-15-16-7-5-4-6-8-16/h4-12,20-21H,13-15H2,1-3H3,(H,29,30)
InChIKeyZPBIXCDRDWPYMD-UHFFFAOYSA-N
XLogP5.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (CID 176974105) is benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is CC(C)(C)C(Nc1nc(Cl)c2n(c1=O)C(C(=O)OCc1ccccc1)CC2)c1ccc(F)cc1.
What is the InChIKey of benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is ZPBIXCDRDWPYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3/c1-26(2,3)21(17-9-11-18(28)12-10-17)29-23-24(32)31-19(22(27)30-23)13-14-20(31)25(33)34-15-16-7-5-4-6-8-16/h4-12,20-21H,13-15H2,1-3H3,(H,29,30).
What are the key properties of benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 483.97 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-chloro-3-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 176974105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).