1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea

C17H16ClN3O3 — CID 56765018

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H16ClN3O3/c1-24-15-5-3-11(18)8-14(15)21-17(23)20-12-4-2-10-6-7-19-16(22)13(10)9-12/h2-5,8-9H,6-7H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyALARAZCYWNQRLY-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.28
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea

1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea (PubChem CID 56765018) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
PubChem CID56765018
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H16ClN3O3/c1-24-15-5-3-11(18)8-14(15)21-17(23)20-12-4-2-10-6-7-19-16(22)13(10)9-12/h2-5,8-9H,6-7H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyALARAZCYWNQRLY-UHFFFAOYSA-N
XLogP3.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea (CID 56765018) is 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea is COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The InChIKey is ALARAZCYWNQRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-24-15-5-3-11(18)8-14(15)21-17(23)20-12-4-2-10-6-7-19-16(22)13(10)9-12/h2-5,8-9H,6-7H2,1H3,(H,19,22)(H2,20,21,23).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea has a molecular weight of 345.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea is sourced from PubChem (CID 56765018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).