1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea

C20H18ClN3O3 — CID 167848092

IUPAC1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea
SMILESCn1ccc2ccc(NC(=O)NC3CCOc4c(Cl)cccc43)cc2c1=O
InChIInChI=1S/C20H18ClN3O3/c1-24-9-7-12-5-6-13(11-15(12)19(24)25)22-20(26)23-17-8-10-27-18-14(17)3-2-4-16(18)21/h2-7,9,11,17H,8,10H2,1H3,(H2,22,23,26)
InChIKeyFGLYMOZWVQPUFL-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.84
Rot. Bonds2

About 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea

1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea (PubChem CID 167848092) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea
PubChem CID167848092
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea
SMILESCn1ccc2ccc(NC(=O)NC3CCOc4c(Cl)cccc43)cc2c1=O
InChIInChI=1S/C20H18ClN3O3/c1-24-9-7-12-5-6-13(11-15(12)19(24)25)22-20(26)23-17-8-10-27-18-14(17)3-2-4-16(18)21/h2-7,9,11,17H,8,10H2,1H3,(H2,22,23,26)
InChIKeyFGLYMOZWVQPUFL-UHFFFAOYSA-N
XLogP3.84
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea?
The IUPAC name of 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea (CID 167848092) is 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea.
What is the SMILES notation for 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea?
The canonical SMILES for 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea is Cn1ccc2ccc(NC(=O)NC3CCOc4c(Cl)cccc43)cc2c1=O.
What is the InChIKey of 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea?
The InChIKey is FGLYMOZWVQPUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-24-9-7-12-5-6-13(11-15(12)19(24)25)22-20(26)23-17-8-10-27-18-14(17)3-2-4-16(18)21/h2-7,9,11,17H,8,10H2,1H3,(H2,22,23,26).
What are the key properties of 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea?
1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea has a molecular weight of 383.84 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea is sourced from PubChem (CID 167848092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).