N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

C25H25FN4O2 — CID 86904541

IUPACN-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1F)N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H25FN4O2/c1-17(24(31)28-23-12-6-5-11-21(23)26)30-15-14-20-18(16-30)8-7-13-22(20)29-25(32)27-19-9-3-2-4-10-19/h2-13,17H,14-16H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyPAOKPELCFVBYAT-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.86
Rot. Bonds5

About N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (PubChem CID 86904541) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
PubChem CID86904541
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC NameN-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1F)N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H25FN4O2/c1-17(24(31)28-23-12-6-5-11-21(23)26)30-15-14-20-18(16-30)8-7-13-22(20)29-25(32)27-19-9-3-2-4-10-19/h2-13,17H,14-16H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyPAOKPELCFVBYAT-UHFFFAOYSA-N
XLogP4.86
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119780214
1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 97315772
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
(2S)-2-(2,3-dihydroindol-1-yl)-N-(2-fluorophenyl)propanamide
CID 8704291
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 119321630
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 136577902
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (CID 86904541) is N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is CC(C(=O)Nc1ccccc1F)N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The InChIKey is PAOKPELCFVBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-17(24(31)28-23-12-6-5-11-21(23)26)30-15-14-20-18(16-30)8-7-13-22(20)29-25(32)27-19-9-3-2-4-10-19/h2-13,17H,14-16H2,1H3,(H,28,31)(H2,27,29,32).
What are the key properties of N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide has a molecular weight of 432.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is sourced from PubChem (CID 86904541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).