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

C23H21F4N3O3 — CID 156504452

IUPAC1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea
SMILESCC(C)CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H21F4N3O3/c1-11(2)8-30(23(32)28-13-6-16(25)21(27)17(26)7-13)19-10-33-9-18-20(19)14-4-3-12(24)5-15(14)22(31)29-18/h3-7,11,19H,8-10H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyREBNSCKSPQTBIX-LJQANCHMSA-N
MW463.43 g/mol
LogP4.85
Rot. Bonds4

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

1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea (PubChem CID 156504452) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea
PubChem CID156504452
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Name1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea
SMILESCC(C)CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H21F4N3O3/c1-11(2)8-30(23(32)28-13-6-16(25)21(27)17(26)7-13)19-10-33-9-18-20(19)14-4-3-12(24)5-15(14)22(31)29-18/h3-7,11,19H,8-10H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyREBNSCKSPQTBIX-LJQANCHMSA-N
XLogP4.85
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.85
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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Related Compounds

3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504883
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504749
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
3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504503
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504581
3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504226
3-(3-chloro-4-fluorophenyl)-1-[(1R)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea
CID 156504390
(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one
CID 156505155
1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504518
N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 166526325
4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide
CID 166526623
4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526574

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea (CID 156504452) is 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea is CC(C)CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is REBNSCKSPQTBIX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-11(2)8-30(23(32)28-13-6-16(25)21(27)17(26)7-13)19-10-33-9-18-20(19)14-4-3-12(24)5-15(14)22(31)29-18/h3-7,11,19H,8-10H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1.
What are the key properties of 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea?
1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 463.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 156504452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).