3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea

C20H17ClFN3O2 — CID 154929408

IUPAC3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
SMILESO=C(Nc1cccc(Cl)c1F)N(Cc1c[nH]c(=O)c2ccccc12)C1CC1
InChIInChI=1S/C20H17ClFN3O2/c21-16-6-3-7-17(18(16)22)24-20(27)25(13-8-9-13)11-12-10-23-19(26)15-5-2-1-4-14(12)15/h1-7,10,13H,8-9,11H2,(H,23,26)(H,24,27)
InChIKeyQZQBIARQEAEXNC-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.52
Rot. Bonds4

About 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea

3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea (PubChem CID 154929408) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
PubChem CID154929408
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
SMILESO=C(Nc1cccc(Cl)c1F)N(Cc1c[nH]c(=O)c2ccccc12)C1CC1
InChIInChI=1S/C20H17ClFN3O2/c21-16-6-3-7-17(18(16)22)24-20(27)25(13-8-9-13)11-12-10-23-19(26)15-5-2-1-4-14(12)15/h1-7,10,13H,8-9,11H2,(H,23,26)(H,24,27)
InChIKeyQZQBIARQEAEXNC-UHFFFAOYSA-N
XLogP4.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea (CID 154929408) is 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea is O=C(Nc1cccc(Cl)c1F)N(Cc1c[nH]c(=O)c2ccccc12)C1CC1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
The InChIKey is QZQBIARQEAEXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-16-6-3-7-17(18(16)22)24-20(27)25(13-8-9-13)11-12-10-23-19(26)15-5-2-1-4-14(12)15/h1-7,10,13H,8-9,11H2,(H,23,26)(H,24,27).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea has a molecular weight of 385.83 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea is sourced from PubChem (CID 154929408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).