2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

C21H19F2N5O3 — CID 158660044

IUPAC2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCN(C)CCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4cc(F)c(F)cc43)cc2[nH]1
InChIInChI=1S/C21H19F2N5O3/c1-28(2)5-6-31-21(30)27-20-25-16-4-3-11(7-17(16)26-20)19-13-9-15(23)14(22)8-12(13)18(29)10-24-19/h3-4,7-9H,5-6,10H2,1-2H3,(H2,25,26,27,30)
InChIKeyICQIGYHOFXOIMD-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.98
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 158660044) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID158660044
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCN(C)CCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4cc(F)c(F)cc43)cc2[nH]1
InChIInChI=1S/C21H19F2N5O3/c1-28(2)5-6-31-21(30)27-20-25-16-4-3-11(7-17(16)26-20)19-13-9-15(23)14(22)8-12(13)18(29)10-24-19/h3-4,7-9H,5-6,10H2,1-2H3,(H2,25,26,27,30)
InChIKeyICQIGYHOFXOIMD-UHFFFAOYSA-N
XLogP2.98
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 158660044) is 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is CN(C)CCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4cc(F)c(F)cc43)cc2[nH]1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ICQIGYHOFXOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-28(2)5-6-31-21(30)27-20-25-16-4-3-11(7-17(16)26-20)19-13-9-15(23)14(22)8-12(13)18(29)10-24-19/h3-4,7-9H,5-6,10H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 427.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 158660044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).