1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C20H18ClN5O2 — CID 133295939

IUPAC1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C20H18ClN5O2/c21-18-17(11-22-25-19(18)27)26-10-9-15-13(12-26)5-4-8-16(15)24-20(28)23-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,25,27)(H2,23,24,28)
InChIKeyDBCFAVHCXHUZMA-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 133295939) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID133295939
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C20H18ClN5O2/c21-18-17(11-22-25-19(18)27)26-10-9-15-13(12-26)5-4-8-16(15)24-20(28)23-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,25,27)(H2,23,24,28)
InChIKeyDBCFAVHCXHUZMA-UHFFFAOYSA-N
XLogP3.63
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 133295984
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295986
1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953
5-chloro-4-(4-methoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 146218622
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 133295939) is 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc2c1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is DBCFAVHCXHUZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c21-18-17(11-22-25-19(18)27)26-10-9-15-13(12-26)5-4-8-16(15)24-20(28)23-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,25,27)(H2,23,24,28).
What are the key properties of 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 395.85 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 133295939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).