tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C21H28FN3O5 — CID 154967225

IUPACtert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOC(=O)CCc1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)c(F)c1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(28)23-9-10-24-15(12-23)13-25(19(24)27)17-7-5-14(11-16(17)22)6-8-18(26)29-4/h5,7,11,15H,6,8-10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyQNLHDLWXANXWTC-HNNXBMFYSA-N
MW421.47 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 154967225) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID154967225
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOC(=O)CCc1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)c(F)c1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(28)23-9-10-24-15(12-23)13-25(19(24)27)17-7-5-14(11-16(17)22)6-8-18(26)29-4/h5,7,11,15H,6,8-10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyQNLHDLWXANXWTC-HNNXBMFYSA-N
XLogP2.79
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 154967225) is tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is COC(=O)CCc1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)c(F)c1.
What is the InChIKey of tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is QNLHDLWXANXWTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-21(2,3)30-20(28)23-9-10-24-15(12-23)13-25(19(24)27)17-7-5-14(11-16(17)22)6-8-18(26)29-4/h5,7,11,15H,6,8-10,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154967225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).