2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide

C24H21FN4O3 — CID 86936311

IUPAC2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
SMILESO=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)C(=O)Nc1ccccc1)C2
InChIInChI=1S/C24H21FN4O3/c25-19-10-4-5-11-21(19)28-24(32)27-20-12-6-7-16-15-29(14-13-18(16)20)23(31)22(30)26-17-8-2-1-3-9-17/h1-12H,13-15H2,(H,26,30)(H2,27,28,32)
InChIKeyNEVQULNVMHDOCN-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.99
Rot. Bonds3

About 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide

2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide (PubChem CID 86936311) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
PubChem CID86936311
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
SMILESO=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)C(=O)Nc1ccccc1)C2
InChIInChI=1S/C24H21FN4O3/c25-19-10-4-5-11-21(19)28-24(32)27-20-12-6-7-16-15-29(14-13-18(16)20)23(31)22(30)26-17-8-2-1-3-9-17/h1-12H,13-15H2,(H,26,30)(H2,27,28,32)
InChIKeyNEVQULNVMHDOCN-UHFFFAOYSA-N
XLogP3.99
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 119321630
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119780214
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
6-[2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetyl]-2-methoxycarbonyl-6-azaspiro[3.4]octane-8-carboxylic acid
CID 167892952
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936304
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
The IUPAC name of 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide (CID 86936311) is 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide is O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)C(=O)Nc1ccccc1)C2.
What is the InChIKey of 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
The InChIKey is NEVQULNVMHDOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c25-19-10-4-5-11-21(19)28-24(32)27-20-12-6-7-16-15-29(14-13-18(16)20)23(31)22(30)26-17-8-2-1-3-9-17/h1-12H,13-15H2,(H,26,30)(H2,27,28,32).
What are the key properties of 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide has a molecular weight of 432.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide is sourced from PubChem (CID 86936311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).