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

C18H16FN3O2 — CID 140660133

IUPACN-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide
SMILESNC(CO)(NC(=O)c1cncc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c19-14-6-3-5-13(8-14)18(20,11-23)22-17(24)16-10-21-9-12-4-1-2-7-15(12)16/h1-10,23H,11,20H2,(H,22,24)
InChIKeyOGVPYAMPSULQAM-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.91
Rot. Bonds4

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

N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide (PubChem CID 140660133) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide
PubChem CID140660133
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC NameN-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide
SMILESNC(CO)(NC(=O)c1cncc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c19-14-6-3-5-13(8-14)18(20,11-23)22-17(24)16-10-21-9-12-4-1-2-7-15(12)16/h1-10,23H,11,20H2,(H,22,24)
InChIKeyOGVPYAMPSULQAM-UHFFFAOYSA-N
XLogP1.91
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide
CID 140660102
N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
CID 140611462
N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide
CID 140611476
2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
CID 114038329
3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
CID 114971959
4-[(3-fluorophenyl)methyl]isoquinoline
CID 15082834
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 129352310
(4-chloro-2-fluorophenyl)-isoquinolin-4-ylmethanone
CID 63939195
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide
CID 166186678

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide (CID 140660133) is N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide is NC(CO)(NC(=O)c1cncc2ccccc12)c1cccc(F)c1.
What is the InChIKey of N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide?
The InChIKey is OGVPYAMPSULQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c19-14-6-3-5-13(8-14)18(20,11-23)22-17(24)16-10-21-9-12-4-1-2-7-15(12)16/h1-10,23H,11,20H2,(H,22,24).
What are the key properties of N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide?
N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide has a molecular weight of 325.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 140660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).