1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea

C20H23FN4O2 — CID 119780214

IUPAC1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
SMILESCC(N)CC(=O)N1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1
InChIInChI=1S/C20H23FN4O2/c1-13(22)11-19(26)25-10-9-15-14(12-25)5-4-8-17(15)23-20(27)24-18-7-3-2-6-16(18)21/h2-8,13H,9-12,22H2,1H3,(H2,23,24,27)
InChIKeyATTVMRVZHSQFCE-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.09
Rot. Bonds4

About 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea

1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea (PubChem CID 119780214) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
PubChem CID119780214
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
SMILESCC(N)CC(=O)N1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1
InChIInChI=1S/C20H23FN4O2/c1-13(22)11-19(26)25-10-9-15-14(12-25)5-4-8-17(15)23-20(27)24-18-7-3-2-6-16(18)21/h2-8,13H,9-12,22H2,1H3,(H2,23,24,27)
InChIKeyATTVMRVZHSQFCE-UHFFFAOYSA-N
XLogP3.09
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
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-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936304
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 166378934
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea (CID 119780214) is 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea is CC(N)CC(=O)N1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1.
What is the InChIKey of 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
The InChIKey is ATTVMRVZHSQFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-13(22)11-19(26)25-10-9-15-14(12-25)5-4-8-17(15)23-20(27)24-18-7-3-2-6-16(18)21/h2-8,13H,9-12,22H2,1H3,(H2,23,24,27).
What are the key properties of 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea has a molecular weight of 370.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 119780214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).