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

C19H14F2N4O3 — CID 160533402

IUPACethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4cc(F)c(F)cc43)cc2[nH]1
InChIInChI=1S/C19H14F2N4O3/c1-2-28-19(27)25-18-23-14-4-3-9(5-15(14)24-18)17-11-7-13(21)12(20)6-10(11)16(26)8-22-17/h3-7H,2,8H2,1H3,(H2,23,24,25,27)
InChIKeyQVVORQOUTLLDLY-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.44
Rot. Bonds3

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

ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 160533402) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID160533402
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Nameethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4cc(F)c(F)cc43)cc2[nH]1
InChIInChI=1S/C19H14F2N4O3/c1-2-28-19(27)25-18-23-14-4-3-9(5-15(14)24-18)17-11-7-13(21)12(20)6-10(11)16(26)8-22-17/h3-7H,2,8H2,1H3,(H2,23,24,25,27)
InChIKeyQVVORQOUTLLDLY-UHFFFAOYSA-N
XLogP3.44
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 160533402) is ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4cc(F)c(F)cc43)cc2[nH]1.
What is the InChIKey of ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QVVORQOUTLLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c1-2-28-19(27)25-18-23-14-4-3-9(5-15(14)24-18)17-11-7-13(21)12(20)6-10(11)16(26)8-22-17/h3-7H,2,8H2,1H3,(H2,23,24,25,27).
What are the key properties of ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 384.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 160533402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).