1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

C29H29F2N5O4 — CID 70993123

About 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 70993123) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 70993123
• Molecular Formula: C29H29F2N5O4
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• SMILES: CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cc(F)ccc3F)C[C@@H]21
• InChI: InChI=1S/C29H29F2N5O4/c1-33(29(40)32-15-20-5-3-2-4-6-20)35-18-27(38)36-25(13-19-7-10-23(37)11-8-19)28(39)34(17-26(35)36)16-21-14-22(30)9-12-24(21)31/h2-12,14,25-26,37H,13,15-18H2,1H3,(H,32,40)/t25-,26+/m0/s1
• InChIKey: NSQXOQAFAQSLSX-IZZNHLLZSA-N
• XLogP: 2.85
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 70993123) is 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cc(F)ccc3F)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The InChIKey is NSQXOQAFAQSLSX-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-33(29(40)32-15-20-5-3-2-4-6-20)35-18-27(38)36-25(13-19-7-10-23(37)11-8-19)28(39)34(17-26(35)36)16-21-14-22(30)9-12-24(21)31/h2-12,14,25-26,37H,13,15-18H2,1H3,(H,32,40)/t25-,26+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 549.58 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(2,5-difluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 70993123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).