1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea

C28H28FN5O3 — CID 71189329

IUPAC1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NN1CC(=O)N2[C@@H]1CN(Cc1ccccc1F)C(=O)[C@@H]2Cc1ccccc1
InChIInChI=1S/C28H28FN5O3/c29-23-14-8-7-13-22(23)17-32-18-25-33(31-28(37)30-16-21-11-5-2-6-12-21)19-26(35)34(25)24(27(32)36)15-20-9-3-1-4-10-20/h1-14,24-25H,15-19H2,(H2,30,31,37)/t24-,25+/m0/s1
InChIKeyOMYUIKSFDCPNKE-LOSJGSFVSA-N
MW501.56 g/mol
LogP2.66
Rot. Bonds7

About 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea

1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea (PubChem CID 71189329) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
PubChem CID71189329
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NN1CC(=O)N2[C@@H]1CN(Cc1ccccc1F)C(=O)[C@@H]2Cc1ccccc1
InChIInChI=1S/C28H28FN5O3/c29-23-14-8-7-13-22(23)17-32-18-25-33(31-28(37)30-16-21-11-5-2-6-12-21)19-26(35)34(25)24(27(32)36)15-20-9-3-1-4-10-20/h1-14,24-25H,15-19H2,(H2,30,31,37)/t24-,25+/m0/s1
InChIKeyOMYUIKSFDCPNKE-LOSJGSFVSA-N
XLogP2.66
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
The IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea (CID 71189329) is 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
The canonical SMILES for 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea is O=C(NCc1ccccc1)NN1CC(=O)N2[C@@H]1CN(Cc1ccccc1F)C(=O)[C@@H]2Cc1ccccc1.
What is the InChIKey of 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
The InChIKey is OMYUIKSFDCPNKE-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-23-14-8-7-13-22(23)17-32-18-25-33(31-28(37)30-16-21-11-5-2-6-12-21)19-26(35)34(25)24(27(32)36)15-20-9-3-1-4-10-20/h1-14,24-25H,15-19H2,(H2,30,31,37)/t24-,25+/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea has a molecular weight of 501.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea is sourced from PubChem (CID 71189329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).