1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea

C17H14F3N3O2 — CID 90524961

IUPAC1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)11-2-1-3-12(8-11)22-16(25)23-13-5-4-10-6-7-21-15(24)14(10)9-13/h1-5,8-9H,6-7H2,(H,21,24)(H2,22,23,25)
InChIKeyQOXDYUASJNGCHU-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.64
Rot. Bonds2

About 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90524961) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90524961
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)11-2-1-3-12(8-11)22-16(25)23-13-5-4-10-6-7-21-15(24)14(10)9-13/h1-5,8-9H,6-7H2,(H,21,24)(H2,22,23,25)
InChIKeyQOXDYUASJNGCHU-UHFFFAOYSA-N
XLogP3.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90524965
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)cyclopentanecarboxamide
CID 56764976
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
2-ethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)butanamide
CID 90524707
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 90524961) is 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QOXDYUASJNGCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)11-2-1-3-12(8-11)22-16(25)23-13-5-4-10-6-7-21-15(24)14(10)9-13/h1-5,8-9H,6-7H2,(H,21,24)(H2,22,23,25).
What are the key properties of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 349.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90524961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).