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

C22H30FN3O5 — CID 154967224

IUPACtert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOC(=O)CCCc1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)c(F)c1
InChIInChI=1S/C22H30FN3O5/c1-22(2,3)31-21(29)24-10-11-25-16(13-24)14-26(20(25)28)18-9-8-15(12-17(18)23)6-5-7-19(27)30-4/h8-9,12,16H,5-7,10-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyDTGNMVCIBXJZCI-INIZCTEOSA-N
MW435.50 g/mol
LogP3.18
Rot. Bonds5

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

tert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 154967224) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)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-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID154967224
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Nametert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOC(=O)CCCc1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)c(F)c1
InChIInChI=1S/C22H30FN3O5/c1-22(2,3)31-21(29)24-10-11-25-16(13-24)14-26(20(25)28)18-9-8-15(12-17(18)23)6-5-7-19(27)30-4/h8-9,12,16H,5-7,10-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyDTGNMVCIBXJZCI-INIZCTEOSA-N
XLogP3.18
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.18
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-(4-methoxy-4-oxobutyl)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-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 154967224) is tert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)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-(4-methoxy-4-oxobutyl)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-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is COC(=O)CCCc1ccc(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-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is DTGNMVCIBXJZCI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-22(2,3)31-21(29)24-10-11-25-16(13-24)14-26(20(25)28)18-9-8-15(12-17(18)23)6-5-7-19(27)30-4/h8-9,12,16H,5-7,10-11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 3.18, 5 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-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154967224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).