N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide

C22H18FN5O4 — CID 118863698

IUPACN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2cccc3cccnc23)c1=O
InChIInChI=1S/C22H18FN5O4/c1-13(29)25-18-11-16(8-9-17(18)23)28-22(31)27(21(30)20(26-28)32-2)12-15-6-3-5-14-7-4-10-24-19(14)15/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyTXJBYFBIVRARSG-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.10
Rot. Bonds5

About N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide

N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 118863698) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID118863698
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC NameN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2cccc3cccnc23)c1=O
InChIInChI=1S/C22H18FN5O4/c1-13(29)25-18-11-16(8-9-17(18)23)28-22(31)27(21(30)20(26-28)32-2)12-15-6-3-5-14-7-4-10-24-19(14)15/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyTXJBYFBIVRARSG-UHFFFAOYSA-N
XLogP2.10
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide (CID 118863698) is N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide is COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2cccc3cccnc23)c1=O.
What is the InChIKey of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is TXJBYFBIVRARSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-13(29)25-18-11-16(8-9-17(18)23)28-22(31)27(21(30)20(26-28)32-2)12-15-6-3-5-14-7-4-10-24-19(14)15/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 435.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(quinolin-8-ylmethyl)-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 118863698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).