1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea

C17H14F3N3O2 — CID 173032990

IUPAC1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
SMILESO=CN1CCc2cc(NC(=O)Nc3cc(F)c(F)cc3F)ccc2C1
InChIInChI=1S/C17H14F3N3O2/c18-13-6-15(20)16(7-14(13)19)22-17(25)21-12-2-1-11-8-23(9-24)4-3-10(11)5-12/h1-2,5-7,9H,3-4,8H2,(H2,21,22,25)
InChIKeyJNAYPJDDAFAHPQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.26
Rot. Bonds3

About 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea

1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea (PubChem CID 173032990) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
PubChem CID173032990
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
SMILESO=CN1CCc2cc(NC(=O)Nc3cc(F)c(F)cc3F)ccc2C1
InChIInChI=1S/C17H14F3N3O2/c18-13-6-15(20)16(7-14(13)19)22-17(25)21-12-2-1-11-8-23(9-24)4-3-10(11)5-12/h1-2,5-7,9H,3-4,8H2,(H2,21,22,25)
InChIKeyJNAYPJDDAFAHPQ-UHFFFAOYSA-N
XLogP3.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590676
6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-(2,5-difluorophenyl)urea
CID 46384443
2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386232
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
1-(3-fluoro-4-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389850
1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54022788
N-(2,3-dihydro-1H-inden-5-yl)-2-oxoacetamide
CID 115165888
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
CID 70793710

Frequently Asked Questions

What is the IUPAC name of 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea (CID 173032990) is 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea is O=CN1CCc2cc(NC(=O)Nc3cc(F)c(F)cc3F)ccc2C1.
What is the InChIKey of 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is JNAYPJDDAFAHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-13-6-15(20)16(7-14(13)19)22-17(25)21-12-2-1-11-8-23(9-24)4-3-10(11)5-12/h1-2,5-7,9H,3-4,8H2,(H2,21,22,25).
What are the key properties of 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea?
1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 349.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 173032990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).