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

C23H22F5N5O2 — CID 156504255

IUPAC1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(C(F)F)c1)C1COCc2nc(NCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H22F5N5O2/c1-33(23(34)31-11-2-3-15(24)14(6-11)21(27)28)19-10-35-9-18-20(19)12-7-16(25)17(26)8-13(12)22(32-18)30-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,32)(H,31,34)
InChIKeyKTXCGNFZHJVNNQ-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.70
Rot. Bonds6

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

1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (PubChem CID 156504255) has the molecular formula C23H22F5N5O2 and a molecular weight of 495.45 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-(difluoromethyl)-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-(difluoromethyl)-4-fluorophenyl]-1-methylurea
PubChem CID156504255
Molecular FormulaC23H22F5N5O2
Molecular Weight495.45 g/mol
Exact Mass495.17
IUPAC Name1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(C(F)F)c1)C1COCc2nc(NCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H22F5N5O2/c1-33(23(34)31-11-2-3-15(24)14(6-11)21(27)28)19-10-35-9-18-20(19)12-7-16(25)17(26)8-13(12)22(32-18)30-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,32)(H,31,34)
InChIKeyKTXCGNFZHJVNNQ-UHFFFAOYSA-N
XLogP4.70
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.70
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-(difluoromethyl)-4-fluorophenyl]-1-methylurea with MolForge

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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-(difluoromethyl)-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-(difluoromethyl)-4-fluorophenyl]-1-methylurea (CID 156504255) is 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-fluorophenyl]-1-methylurea is CN(C(=O)Nc1ccc(F)c(C(F)F)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-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The InChIKey is KTXCGNFZHJVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O2/c1-33(23(34)31-11-2-3-15(24)14(6-11)21(27)28)19-10-35-9-18-20(19)12-7-16(25)17(26)8-13(12)22(32-18)30-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,32)(H,31,34).
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-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea has a molecular weight of 495.45 g/mol, XLogP of 4.70, 6 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-(difluoromethyl)-4-fluorophenyl]-1-methylurea is sourced from PubChem (CID 156504255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).