methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate

C21H22FN5O3 — CID 66575906

IUPACmethyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3cc(F)ncc3C)ccc(CNC(=O)OC)c2cn1
InChIInChI=1S/C21H22FN5O3/c1-4-23-20(28)27-19-8-16-14(15-7-18(22)24-9-12(15)2)6-5-13(17(16)11-25-19)10-26-21(29)30-3/h5-9,11H,4,10H2,1-3H3,(H,26,29)(H2,23,25,27,28)
InChIKeyISUNNOFKSZALFH-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.74
Rot. Bonds5

About methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate

methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate (PubChem CID 66575906) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
PubChem CID66575906
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Namemethyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3cc(F)ncc3C)ccc(CNC(=O)OC)c2cn1
InChIInChI=1S/C21H22FN5O3/c1-4-23-20(28)27-19-8-16-14(15-7-18(22)24-9-12(15)2)6-5-13(17(16)11-25-19)10-26-21(29)30-3/h5-9,11H,4,10H2,1-3H3,(H,26,29)(H2,23,25,27,28)
InChIKeyISUNNOFKSZALFH-UHFFFAOYSA-N
XLogP3.74
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate (CID 66575906) is methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate is CCNC(=O)Nc1cc2c(-c3cc(F)ncc3C)ccc(CNC(=O)OC)c2cn1.
What is the InChIKey of methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The InChIKey is ISUNNOFKSZALFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-4-23-20(28)27-19-8-16-14(15-7-18(22)24-9-12(15)2)6-5-13(17(16)11-25-19)10-26-21(29)30-3/h5-9,11H,4,10H2,1-3H3,(H,26,29)(H2,23,25,27,28).
What are the key properties of methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate has a molecular weight of 411.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 66575906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).