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

C22H21ClF3N5O2 — CID 156504254

IUPAC1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)C1COCc2nc(NCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H21ClF3N5O2/c1-31(22(32)29-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(30-18)28-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,30)(H,29,32)
InChIKeyHFWAHSBKIHFQKV-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.41
Rot. Bonds5

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

1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea (PubChem CID 156504254) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
PubChem CID156504254
Molecular FormulaC22H21ClF3N5O2
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)C1COCc2nc(NCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H21ClF3N5O2/c1-31(22(32)29-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(30-18)28-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,30)(H,29,32)
InChIKeyHFWAHSBKIHFQKV-UHFFFAOYSA-N
XLogP4.41
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156504265
3-(3-chloro-4-methoxyphenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156504337
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
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-sulfamoylethyl)urea
CID 156504423
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-1-methylurea
CID 156504580
1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504311
1-[(1R)-3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
CID 156504328
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
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-(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-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504503
3-(3,4-difluorophenyl)-1-methyl-1-(8-oxo-4,12-dioxa-9-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-dien-14-yl)urea
CID 156504747

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea (CID 156504254) is 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(F)c(Cl)c1)C1COCc2nc(NCCN)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
The InChIKey is HFWAHSBKIHFQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-31(22(32)29-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(30-18)28-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea has a molecular weight of 479.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 156504254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).