N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C20H25F2N7O3 — CID 10114738

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)CO1
InChIInChI=1S/C20H25F2N7O3/c1-13-9-25-17(26-12-20(21,22)14-5-3-2-4-6-14)18(31)28(13)10-16(30)27-15-7-8-29(19(23)24)32-11-15/h2-6,9,15H,7-8,10-12H2,1H3,(H3,23,24)(H,25,26)(H,27,30)
InChIKeyRTXFJLAEVMFJFU-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.77
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 10114738) 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-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID10114738
Molecular FormulaC20H25F2N7O3
Molecular Weight449.46 g/mol
Exact Mass449.20
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)CO1
InChIInChI=1S/C20H25F2N7O3/c1-13-9-25-17(26-12-20(21,22)14-5-3-2-4-6-14)18(31)28(13)10-16(30)27-15-7-8-29(19(23)24)32-11-15/h2-6,9,15H,7-8,10-12H2,1H3,(H3,23,24)(H,25,26)(H,27,30)
InChIKeyRTXFJLAEVMFJFU-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 10114738) is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is RTXFJLAEVMFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O3/c1-13-9-25-17(26-12-20(21,22)14-5-3-2-4-6-14)18(31)28(13)10-16(30)27-15-7-8-29(19(23)24)32-11-15/h2-6,9,15H,7-8,10-12H2,1H3,(H3,23,24)(H,25,26)(H,27,30).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 449.46 g/mol, XLogP of 0.77, 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-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 10114738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).