N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide

C18H15FN4O4 — CID 146507970

IUPACN-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
SMILES[H]/N=C(\NC(C)=O)NC(=O)c1c(O)ccc(C#N)c1-c1cc(F)ccc1OC
InChIInChI=1S/C18H15FN4O4/c1-9(24)22-18(21)23-17(26)16-13(25)5-3-10(8-20)15(16)12-7-11(19)4-6-14(12)27-2/h3-7,25H,1-2H3,(H3,21,22,23,24,26)
InChIKeyQLBDILLBUWPLRJ-UHFFFAOYSA-N
MW370.34 g/mol
LogP1.88
Rot. Bonds3

About N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide

N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide (PubChem CID 146507970) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide.

Molecular Properties

Compound NameN-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
PubChem CID146507970
Molecular FormulaC18H15FN4O4
Molecular Weight370.34 g/mol
Exact Mass370.11
IUPAC NameN-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
SMILES[H]/N=C(\NC(C)=O)NC(=O)c1c(O)ccc(C#N)c1-c1cc(F)ccc1OC
InChIInChI=1S/C18H15FN4O4/c1-9(24)22-18(21)23-17(26)16-13(25)5-3-10(8-20)15(16)12-7-11(19)4-6-14(12)27-2/h3-7,25H,1-2H3,(H3,21,22,23,24,26)
InChIKeyQLBDILLBUWPLRJ-UHFFFAOYSA-N
XLogP1.88
TPSA135.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The IUPAC name of N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide (CID 146507970) is N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide.
What is the SMILES notation for N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The canonical SMILES for N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide is [H]/N=C(\NC(C)=O)NC(=O)c1c(O)ccc(C#N)c1-c1cc(F)ccc1OC.
What is the InChIKey of N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The InChIKey is QLBDILLBUWPLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4/c1-9(24)22-18(21)23-17(26)16-13(25)5-3-10(8-20)15(16)12-7-11(19)4-6-14(12)27-2/h3-7,25H,1-2H3,(H3,21,22,23,24,26).
What are the key properties of N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide has a molecular weight of 370.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide is sourced from PubChem (CID 146507970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).