1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea

C21H20F2N4O2 — CID 10386145

IUPAC1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1cc(F)c(N2CCOCC2)c(F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C21H20F2N4O2/c22-17-10-14(11-18(23)20(17)27-6-8-29-9-7-27)12-25-21(28)26-19-3-1-2-15-13-24-5-4-16(15)19/h1-5,10-11,13H,6-9,12H2,(H2,25,26,28)
InChIKeyFDYDLNUOWBFZCG-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.67
Rot. Bonds4

About 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea

1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea (PubChem CID 10386145) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea
PubChem CID10386145
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1cc(F)c(N2CCOCC2)c(F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C21H20F2N4O2/c22-17-10-14(11-18(23)20(17)27-6-8-29-9-7-27)12-25-21(28)26-19-3-1-2-15-13-24-5-4-16(15)19/h1-5,10-11,13H,6-9,12H2,(H2,25,26,28)
InChIKeyFDYDLNUOWBFZCG-UHFFFAOYSA-N
XLogP3.67
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea (CID 10386145) is 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea is O=C(NCc1cc(F)c(N2CCOCC2)c(F)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea?
The InChIKey is FDYDLNUOWBFZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-17-10-14(11-18(23)20(17)27-6-8-29-9-7-27)12-25-21(28)26-19-3-1-2-15-13-24-5-4-16(15)19/h1-5,10-11,13H,6-9,12H2,(H2,25,26,28).
What are the key properties of 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea?
1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea has a molecular weight of 398.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-4-morpholin-4-ylphenyl)methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10386145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).