1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea

C18H16BrN3O — CID 10384501

IUPAC1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O/c1-12(13-5-7-15(19)8-6-13)21-18(23)22-17-4-2-3-14-11-20-10-9-16(14)17/h2-12H,1H3,(H2,21,22,23)
InChIKeyAKTZXXHZSMWADQ-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.88
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea

1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 10384501) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID10384501
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O/c1-12(13-5-7-15(19)8-6-13)21-18(23)22-17-4-2-3-14-11-20-10-9-16(14)17/h2-12H,1H3,(H2,21,22,23)
InChIKeyAKTZXXHZSMWADQ-UHFFFAOYSA-N
XLogP4.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea (CID 10384501) is 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea is CC(NC(=O)Nc1cccc2cnccc12)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is AKTZXXHZSMWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-12(13-5-7-15(19)8-6-13)21-18(23)22-17-4-2-3-14-11-20-10-9-16(14)17/h2-12H,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea?
1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 370.25 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10384501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).