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

C20H21FN6O2 — CID 120751849

IUPAC1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea
SMILESNCc1nc(CN2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)no1
InChIInChI=1S/C20H21FN6O2/c21-14-4-6-15(7-5-14)23-20(28)24-17-3-1-2-13-11-27(9-8-16(13)17)12-18-25-19(10-22)29-26-18/h1-7H,8-12,22H2,(H2,23,24,28)
InChIKeyJVBWASWZHRMDDI-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.87
Rot. Bonds5

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

1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea (PubChem CID 120751849) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea
PubChem CID120751849
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea
SMILESNCc1nc(CN2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)no1
InChIInChI=1S/C20H21FN6O2/c21-14-4-6-15(7-5-14)23-20(28)24-17-3-1-2-13-11-27(9-8-16(13)17)12-18-25-19(10-22)29-26-18/h1-7H,8-12,22H2,(H2,23,24,28)
InChIKeyJVBWASWZHRMDDI-UHFFFAOYSA-N
XLogP2.87
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea (CID 120751849) is 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea is NCc1nc(CN2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)no1.
What is the InChIKey of 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea?
The InChIKey is JVBWASWZHRMDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-14-4-6-15(7-5-14)23-20(28)24-17-3-1-2-13-11-27(9-8-16(13)17)12-18-25-19(10-22)29-26-18/h1-7H,8-12,22H2,(H2,23,24,28).
What are the key properties of 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea?
1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea has a molecular weight of 396.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 120751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).