4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide

C23H19FN2O2 — CID 176547335

IUPAC4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
SMILESC=C=CC(=C)c1ccc2cnc(NC(=O)c3ccc(OC(C)F)cc3)cc2c1
InChIInChI=1S/C23H19FN2O2/c1-4-5-15(2)18-6-7-19-14-25-22(13-20(19)12-18)26-23(27)17-8-10-21(11-9-17)28-16(3)24/h5-14,16H,1-2H2,3H3,(H,25,26,27)
InChIKeyDHKSINTVTFEOTQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP5.54
Rot. Bonds6

About 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide

4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide (PubChem CID 176547335) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide.

Molecular Properties

Compound Name4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
PubChem CID176547335
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
SMILESC=C=CC(=C)c1ccc2cnc(NC(=O)c3ccc(OC(C)F)cc3)cc2c1
InChIInChI=1S/C23H19FN2O2/c1-4-5-15(2)18-6-7-19-14-25-22(13-20(19)12-18)26-23(27)17-8-10-21(11-9-17)28-16(3)24/h5-14,16H,1-2H2,3H3,(H,25,26,27)
InChIKeyDHKSINTVTFEOTQ-UHFFFAOYSA-N
XLogP5.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
CID 145392365
N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 176547328
ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate
CID 134575874
4-(difluoromethoxy)-N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138587059
4-(difluoromethoxy)-N-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138587038
N-(5-chloropyrazin-2-yl)-4-propan-2-yloxybenzamide
CID 107595711
N-(5-chloro-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 33327699
N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
CID 176547331
N-(4-chloro-2-pyridinyl)-4-(difluoromethoxy)benzamide
CID 115627281
(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one
CID 153100848
N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide
CID 166787180
N-(5-phenyl-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 24949251

Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide?
The IUPAC name of 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide (CID 176547335) is 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide.
What is the SMILES notation for 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide?
The canonical SMILES for 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide is C=C=CC(=C)c1ccc2cnc(NC(=O)c3ccc(OC(C)F)cc3)cc2c1.
What is the InChIKey of 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide?
The InChIKey is DHKSINTVTFEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-4-5-15(2)18-6-7-19-14-25-22(13-20(19)12-18)26-23(27)17-8-10-21(11-9-17)28-16(3)24/h5-14,16H,1-2H2,3H3,(H,25,26,27).
What are the key properties of 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide?
4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide has a molecular weight of 374.42 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide is sourced from PubChem (CID 176547335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).