2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

C21H19FN4O3 — CID 160807233

IUPAC2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccc(F)cc43)cc2[nH]1
InChIInChI=1S/C21H19FN4O3/c1-11(2)10-29-21(28)26-20-24-16-6-3-12(7-17(16)25-20)19-15-8-13(22)4-5-14(15)18(27)9-23-19/h3-8,11H,9-10H2,1-2H3,(H2,24,25,26,28)
InChIKeySDVSINDCFRZGKW-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.94
Rot. Bonds4

About 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 160807233) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID160807233
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccc(F)cc43)cc2[nH]1
InChIInChI=1S/C21H19FN4O3/c1-11(2)10-29-21(28)26-20-24-16-6-3-12(7-17(16)25-20)19-15-8-13(22)4-5-14(15)18(27)9-23-19/h3-8,11H,9-10H2,1-2H3,(H2,24,25,26,28)
InChIKeySDVSINDCFRZGKW-UHFFFAOYSA-N
XLogP3.94
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160533402
2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158660044
2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158951816
N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 157457215
ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 159741080
ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158785034
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080
2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 170070299
prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
CID 21366127
ethyl N-[6-(1H-pyrrole-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
CID 14740805
propyl N-[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]carbamate
CID 154418731
ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
CID 21366076

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 160807233) is 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is CC(C)COC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccc(F)cc43)cc2[nH]1.
What is the InChIKey of 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is SDVSINDCFRZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-11(2)10-29-21(28)26-20-24-16-6-3-12(7-17(16)25-20)19-15-8-13(22)4-5-14(15)18(27)9-23-19/h3-8,11H,9-10H2,1-2H3,(H2,24,25,26,28).
What are the key properties of 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 394.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 160807233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).