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

C33H32FN5O3 — CID 16725423

IUPAC1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C33H32FN5O3/c1-36(33(42)35-19-24-14-16-27(34)17-15-24)38-22-31(40)39-29(18-23-8-3-2-4-9-23)32(41)37(21-30(38)39)20-26-12-7-11-25-10-5-6-13-28(25)26/h2-17,29-30H,18-22H2,1H3,(H,35,42)/t29-,30+/m0/s1
InChIKeyLPFZZNJQTCSKTF-XZWHSSHBSA-N
MW565.65 g/mol
LogP4.16
Rot. Bonds7

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

1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 16725423) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID16725423
Molecular FormulaC33H32FN5O3
Molecular Weight565.65 g/mol
Exact Mass565.25
IUPAC Name1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C33H32FN5O3/c1-36(33(42)35-19-24-14-16-27(34)17-15-24)38-22-31(40)39-29(18-23-8-3-2-4-9-23)32(41)37(21-30(38)39)20-26-12-7-11-25-10-5-6-13-28(25)26/h2-17,29-30H,18-22H2,1H3,(H,35,42)/t29-,30+/m0/s1
InChIKeyLPFZZNJQTCSKTF-XZWHSSHBSA-N
XLogP4.16
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 16657775
3-benzyl-1-[(5S)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-methylurea
CID 71194538
1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993214
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
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 16725771
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 89353630
1-[(5S,8aS)-7-[(3-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993163
1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132940
1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea
CID 71132981
1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132337
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-methylurea
CID 89302226
1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 118929525

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea (CID 16725423) is 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea is CN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is LPFZZNJQTCSKTF-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-36(33(42)35-19-24-14-16-27(34)17-15-24)38-22-31(40)39-29(18-23-8-3-2-4-9-23)32(41)37(21-30(38)39)20-26-12-7-11-25-10-5-6-13-28(25)26/h2-17,29-30H,18-22H2,1H3,(H,35,42)/t29-,30+/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea?
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 565.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 16725423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).