3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one

C21H18N4O2 — CID 177088600

IUPAC3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one
SMILES[C-]#[N+]c1ccc(-c2cnc3n2CC(=O)N(Cc2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C21H18N4O2/c1-22-17-7-5-16(6-8-17)19-11-23-20-13-24(21(26)14-25(19)20)12-15-3-9-18(27-2)10-4-15/h3-11H,12-14H2,2H3
InChIKeyKZCMQTCABAUKJH-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.65
Rot. Bonds4

About 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one

3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one (PubChem CID 177088600) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one
PubChem CID177088600
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one
SMILES[C-]#[N+]c1ccc(-c2cnc3n2CC(=O)N(Cc2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C21H18N4O2/c1-22-17-7-5-16(6-8-17)19-11-23-20-13-24(21(26)14-25(19)20)12-15-3-9-18(27-2)10-4-15/h3-11H,12-14H2,2H3
InChIKeyKZCMQTCABAUKJH-UHFFFAOYSA-N
XLogP3.65
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
1-[(4-methoxyphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
CID 39834353
3-bromo-7-[(4-methoxyphenyl)methyl]-1-phenyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 69363384
1-[(4-methoxyphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one
CID 70726206
3-fluoro-1-[(4-methoxyphenyl)methyl]-2,5-dihydropyridin-6-one
CID 132544265
1-[(4-methoxyphenyl)methyl]-4-(4-propylbenzoyl)piperazin-2-one
CID 70767558
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
CID 155860231
N-(2-acetamidoethyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 91924469
1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 71797978
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one?
The IUPAC name of 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one (CID 177088600) is 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one?
The canonical SMILES for 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one is [C-]#[N+]c1ccc(-c2cnc3n2CC(=O)N(Cc2ccc(OC)cc2)C3)cc1.
What is the InChIKey of 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one?
The InChIKey is KZCMQTCABAUKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-22-17-7-5-16(6-8-17)19-11-23-20-13-24(21(26)14-25(19)20)12-15-3-9-18(27-2)10-4-15/h3-11H,12-14H2,2H3.
What are the key properties of 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one?
3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one has a molecular weight of 358.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanophenyl)-7-[(4-methoxyphenyl)methyl]-5,8-dihydroimidazo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 177088600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).