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

C22H25FN4O2 — CID 119321630

IUPAC1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
SMILESO=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)C1CCNCC1)C2
InChIInChI=1S/C22H25FN4O2/c23-18-5-1-2-6-20(18)26-22(29)25-19-7-3-4-16-14-27(13-10-17(16)19)21(28)15-8-11-24-12-9-15/h1-7,15,24H,8-14H2,(H2,25,26,29)
InChIKeyHJXVGSHTPVBYGX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.35
Rot. Bonds3

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

1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (PubChem CID 119321630) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
PubChem CID119321630
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
SMILESO=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)C1CCNCC1)C2
InChIInChI=1S/C22H25FN4O2/c23-18-5-1-2-6-20(18)26-22(29)25-19-7-3-4-16-14-27(13-10-17(16)19)21(28)15-8-11-24-12-9-15/h1-7,15,24H,8-14H2,(H2,25,26,29)
InChIKeyHJXVGSHTPVBYGX-UHFFFAOYSA-N
XLogP3.35
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.35
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-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-(2-fluorophenyl)urea
CID 119321626
1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119780214
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
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
1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 120792760
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (CID 119321630) is 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)C1CCNCC1)C2.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
The InChIKey is HJXVGSHTPVBYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-18-5-1-2-6-20(18)26-22(29)25-19-7-3-4-16-14-27(13-10-17(16)19)21(28)15-8-11-24-12-9-15/h1-7,15,24H,8-14H2,(H2,25,26,29).
What are the key properties of 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea has a molecular weight of 396.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is sourced from PubChem (CID 119321630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).