N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide

C21H21FN4O — CID 140660116

IUPACN-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide
SMILESCCN1CC(c2c(NC(=O)c3cncc4ccccc34)ccc(N)c2F)C1
InChIInChI=1S/C21H21FN4O/c1-2-26-11-14(12-26)19-18(8-7-17(23)20(19)22)25-21(27)16-10-24-9-13-5-3-4-6-15(13)16/h3-10,14H,2,11-12,23H2,1H3,(H,25,27)
InChIKeyJEZPALLNWFYPCM-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.63
Rot. Bonds4

About N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide

N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide (PubChem CID 140660116) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide
PubChem CID140660116
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide
SMILESCCN1CC(c2c(NC(=O)c3cncc4ccccc34)ccc(N)c2F)C1
InChIInChI=1S/C21H21FN4O/c1-2-26-11-14(12-26)19-18(8-7-17(23)20(19)22)25-21(27)16-10-24-9-13-5-3-4-6-15(13)16/h3-10,14H,2,11-12,23H2,1H3,(H,25,27)
InChIKeyJEZPALLNWFYPCM-UHFFFAOYSA-N
XLogP3.63
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide
CID 140660102
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 91675791
N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
CID 140611462
2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide
CID 166085813
N-(3-cyclohexyl-4-methyl-1,2-oxazol-5-yl)isoquinoline-4-carboxamide
CID 154736893
N-(4-butan-2-yloxyphenyl)isoquinoline-4-carboxamide
CID 166193605
N-(2-amino-4-methylphenyl)naphthalene-1-carboxamide
CID 43259068
2-amino-3-fluoro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 105385052
butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724732
4-amino-1-ethyl-N-naphthalen-1-ylpyrazole-3-carboxamide
CID 65358599
N-(2-amino-4-hydroxyphenyl)naphthalene-1-carboxamide
CID 107697510
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide (CID 140660116) is N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide is CCN1CC(c2c(NC(=O)c3cncc4ccccc34)ccc(N)c2F)C1.
What is the InChIKey of N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide?
The InChIKey is JEZPALLNWFYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-26-11-14(12-26)19-18(8-7-17(23)20(19)22)25-21(27)16-10-24-9-13-5-3-4-6-15(13)16/h3-10,14H,2,11-12,23H2,1H3,(H,25,27).
What are the key properties of N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide?
N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(1-ethylazetidin-3-yl)-3-fluorophenyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 140660116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).