6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one

C22H21FN4O — CID 169119339

IUPAC6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3nc(N)c4ccccc4n3)c(F)cc2c1=O
InChIInChI=1S/C22H21FN4O/c1-2-3-6-10-27-11-9-14-12-17(18(23)13-16(14)22(27)28)21-25-19-8-5-4-7-15(19)20(24)26-21/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H2,24,25,26)
InChIKeyOBKPNRICRHDYHD-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.52
Rot. Bonds5

About 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one

6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one (PubChem CID 169119339) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one.

Molecular Properties

Compound Name6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
PubChem CID169119339
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3nc(N)c4ccccc4n3)c(F)cc2c1=O
InChIInChI=1S/C22H21FN4O/c1-2-3-6-10-27-11-9-14-12-17(18(23)13-16(14)22(27)28)21-25-19-8-5-4-7-15(19)20(24)26-21/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H2,24,25,26)
InChIKeyOBKPNRICRHDYHD-UHFFFAOYSA-N
XLogP4.52
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169118547
2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
CID 169118586
7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
CID 170048573
6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169119331
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one
CID 176688001
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191
7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118966
6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one
CID 169118804
6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118643
7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176688076
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169118408
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
CID 169119102

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
The IUPAC name of 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one (CID 169119339) is 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one.
What is the SMILES notation for 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
The canonical SMILES for 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3nc(N)c4ccccc4n3)c(F)cc2c1=O.
What is the InChIKey of 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
The InChIKey is OBKPNRICRHDYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-2-3-6-10-27-11-9-14-12-17(18(23)13-16(14)22(27)28)21-25-19-8-5-4-7-15(19)20(24)26-21/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H2,24,25,26).
What are the key properties of 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one has a molecular weight of 376.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one is sourced from PubChem (CID 169119339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).