1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea

C37H31FN6O4 — CID 118929402

IUPAC1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
SMILESN#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(C#CC=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H31FN6O4/c38-31-16-14-28(15-17-31)22-40-37(48)42(19-18-39)43-25-35(46)44-33(21-27-12-10-26(11-13-27)5-4-20-45)36(47)41(24-34(43)44)23-30-8-3-7-29-6-1-2-9-32(29)30/h1-3,6-17,20,33-34H,19,21-25H2,(H,40,48)/t33-,34+/m0/s1
InChIKeyXIYYJQDIXDCHPU-SZAHLOSFSA-N
MW642.69 g/mol
LogP3.60
Rot. Bonds8

About 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea

1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 118929402) has the molecular formula C37H31FN6O4 and a molecular weight of 642.69 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID118929402
Molecular FormulaC37H31FN6O4
Molecular Weight642.69 g/mol
Exact Mass642.24
IUPAC Name1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
SMILESN#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(C#CC=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H31FN6O4/c38-31-16-14-28(15-17-31)22-40-37(48)42(19-18-39)43-25-35(46)44-33(21-27-12-10-26(11-13-27)5-4-20-45)36(47)41(24-34(43)44)23-30-8-3-7-29-6-1-2-9-32(29)30/h1-3,6-17,20,33-34H,19,21-25H2,(H,40,48)/t33-,34+/m0/s1
InChIKeyXIYYJQDIXDCHPU-SZAHLOSFSA-N
XLogP3.60
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
CID 89301145
[4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89353554
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
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)-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
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-fluorophenyl)methyl]-1-prop-2-enylurea
CID 89168404
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
1-[(5S,8aS)-5-[[4-(2-hydroxyethoxy)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-propylurea
CID 70993110
N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89301705
[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89301163
4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-3,6-dioxo-5-[[4-(sulfinatoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-7-yl]methyl]-2-amino-1,3-benzothiazole
CID 89305499
1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 70993169

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea (CID 118929402) is 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea is N#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(C#CC=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is XIYYJQDIXDCHPU-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H31FN6O4/c38-31-16-14-28(15-17-31)22-40-37(48)42(19-18-39)43-25-35(46)44-33(21-27-12-10-26(11-13-27)5-4-20-45)36(47)41(24-34(43)44)23-30-8-3-7-29-6-1-2-9-32(29)30/h1-3,6-17,20,33-34H,19,21-25H2,(H,40,48)/t33-,34+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea?
1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 642.69 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 118929402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).