N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide

C21H21FN4O2 — CID 53492611

IUPACN-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide
SMILESCCNC(=O)Nc1cc2c(F)c(-c3cccc(NC(C)=O)c3)cc(C)c2cn1
InChIInChI=1S/C21H21FN4O2/c1-4-23-21(28)26-19-10-17-18(11-24-19)12(2)8-16(20(17)22)14-6-5-7-15(9-14)25-13(3)27/h5-11H,4H2,1-3H3,(H,25,27)(H2,23,24,26,28)
InChIKeyRUBNDRFNVDJYSM-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.45
Rot. Bonds4

About N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide

N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide (PubChem CID 53492611) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide
PubChem CID53492611
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide
SMILESCCNC(=O)Nc1cc2c(F)c(-c3cccc(NC(C)=O)c3)cc(C)c2cn1
InChIInChI=1S/C21H21FN4O2/c1-4-23-21(28)26-19-10-17-18(11-24-19)12(2)8-16(20(17)22)14-6-5-7-15(9-14)25-13(3)27/h5-11H,4H2,1-3H3,(H,25,27)(H2,23,24,26,28)
InChIKeyRUBNDRFNVDJYSM-UHFFFAOYSA-N
XLogP4.45
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide (CID 53492611) is N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide is CCNC(=O)Nc1cc2c(F)c(-c3cccc(NC(C)=O)c3)cc(C)c2cn1.
What is the InChIKey of N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide?
The InChIKey is RUBNDRFNVDJYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-4-23-21(28)26-19-10-17-18(11-24-19)12(2)8-16(20(17)22)14-6-5-7-15(9-14)25-13(3)27/h5-11H,4H2,1-3H3,(H,25,27)(H2,23,24,26,28).
What are the key properties of N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide?
N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide has a molecular weight of 380.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 53492611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).