1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea

C20H14F5N3O3 — CID 156504685

IUPAC1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
SMILESCN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14F5N3O3/c1-28(20(30)26-8-2-13(23)18(25)14(24)3-8)16-7-31-6-15-17(16)9-4-11(21)12(22)5-10(9)19(29)27-15/h2-5,16H,6-7H2,1H3,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKeyOQRGNWRXVLUVPQ-MRXNPFEDSA-N
MW439.34 g/mol
LogP3.96
Rot. Bonds2

About 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea

1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea (PubChem CID 156504685) has the molecular formula C20H14F5N3O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
PubChem CID156504685
Molecular FormulaC20H14F5N3O3
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
SMILESCN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14F5N3O3/c1-28(20(30)26-8-2-13(23)18(25)14(24)3-8)16-7-31-6-15-17(16)9-4-11(21)12(22)5-10(9)19(29)27-15/h2-5,16H,6-7H2,1H3,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKeyOQRGNWRXVLUVPQ-MRXNPFEDSA-N
XLogP3.96
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea (CID 156504685) is 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea is CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is OQRGNWRXVLUVPQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H14F5N3O3/c1-28(20(30)26-8-2-13(23)18(25)14(24)3-8)16-7-31-6-15-17(16)9-4-11(21)12(22)5-10(9)19(29)27-15/h2-5,16H,6-7H2,1H3,(H,26,30)(H,27,29)/t16-/m1/s1.
What are the key properties of 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea?
1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 439.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 156504685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).