3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

C21H18ClF3N4O2 — CID 156504360

IUPAC3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
SMILESCNc1nc2c(c3cc(F)c(F)cc13)C(N(C)C(=O)Nc1ccc(F)c(Cl)c1)COC2
InChIInChI=1S/C21H18ClF3N4O2/c1-26-20-12-7-16(25)15(24)6-11(12)19-17(28-20)8-31-9-18(19)29(2)21(30)27-10-3-4-14(23)13(22)5-10/h3-7,18H,8-9H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyKCRAVLVAVBMOAY-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.08
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (PubChem CID 156504360) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
PubChem CID156504360
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
SMILESCNc1nc2c(c3cc(F)c(F)cc13)C(N(C)C(=O)Nc1ccc(F)c(Cl)c1)COC2
InChIInChI=1S/C21H18ClF3N4O2/c1-26-20-12-7-16(25)15(24)6-11(12)19-17(28-20)8-31-9-18(19)29(2)21(30)27-10-3-4-14(23)13(22)5-10/h3-7,18H,8-9H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyKCRAVLVAVBMOAY-UHFFFAOYSA-N
XLogP5.08
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea
CID 156504254
1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea
CID 156504255
3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea
CID 156504269
1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea
CID 156504322
1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea
CID 156504323
3-(3-chloro-4-fluoro-phenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea
CID 156504658
1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea
CID 156504680
3-(3-chloro-4-fluoro-phenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea
CID 156504737
[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate
CID 10226515
4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 21101780
4-[7-chloro-2-(ethoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 69702181
[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate
CID 142115559

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (CID 156504360) is 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is CNc1nc2c(c3cc(F)c(F)cc13)C(N(C)C(=O)Nc1ccc(F)c(Cl)c1)COC2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The InChIKey is KCRAVLVAVBMOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-26-20-12-7-16(25)15(24)6-11(12)19-17(28-20)8-31-9-18(19)29(2)21(30)27-10-3-4-14(23)13(22)5-10/h3-7,18H,8-9H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea has a molecular weight of 450.85 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is sourced from PubChem (CID 156504360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).