N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C20H25F2N7O3 — CID 10114739

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(F)c(F)c3)c2=O)CO1
InChIInChI=1S/C20H25F2N7O3/c1-12-9-26-18(25-6-4-13-2-3-15(21)16(22)8-13)19(31)28(12)10-17(30)27-14-5-7-29(20(23)24)32-11-14/h2-3,8-9,14H,4-7,10-11H2,1H3,(H3,23,24)(H,25,26)(H,27,30)
InChIKeyNYMJMNNYMNKXBA-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.50
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 10114739) has the molecular formula C20H25F2N7O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID10114739
Molecular FormulaC20H25F2N7O3
Molecular Weight449.46 g/mol
Exact Mass449.20
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(F)c(F)c3)c2=O)CO1
InChIInChI=1S/C20H25F2N7O3/c1-12-9-26-18(25-6-4-13-2-3-15(21)16(22)8-13)19(31)28(12)10-17(30)27-14-5-7-29(20(23)24)32-11-14/h2-3,8-9,14H,4-7,10-11H2,1H3,(H3,23,24)(H,25,26)(H,27,30)
InChIKeyNYMJMNNYMNKXBA-UHFFFAOYSA-N
XLogP0.50
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 10114739) is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(F)c(F)c3)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is NYMJMNNYMNKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O3/c1-12-9-26-18(25-6-4-13-2-3-15(21)16(22)8-13)19(31)28(12)10-17(30)27-14-5-7-29(20(23)24)32-11-14/h2-3,8-9,14H,4-7,10-11H2,1H3,(H3,23,24)(H,25,26)(H,27,30).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 449.46 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 10114739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).