1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one

C27H23ClFN5O3 — CID 166167000

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCOCC5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H23ClFN5O3/c1-32-4-5-34(27(32)36)24-3-2-16(10-22(24)28)19-13-18(29)14-20(26(19)35)17-11-23-21(15-30-31-23)25(12-17)33-6-8-37-9-7-33/h2-5,10-15,35H,6-9H2,1H3,(H,30,31)
InChIKeyGXKONBJUWNHBLW-UHFFFAOYSA-N
MW519.96 g/mol
LogP4.72
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166167000) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166167000
Molecular FormulaC27H23ClFN5O3
Molecular Weight519.96 g/mol
Exact Mass519.15
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCOCC5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H23ClFN5O3/c1-32-4-5-34(27(32)36)24-3-2-16(10-22(24)28)19-13-18(29)14-20(26(19)35)17-11-23-21(15-30-31-23)25(12-17)33-6-8-37-9-7-33/h2-5,10-15,35H,6-9H2,1H3,(H,30,31)
InChIKeyGXKONBJUWNHBLW-UHFFFAOYSA-N
XLogP4.72
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one (CID 166167000) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCOCC5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is GXKONBJUWNHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c1-32-4-5-34(27(32)36)24-3-2-16(10-22(24)28)19-13-18(29)14-20(26(19)35)17-11-23-21(15-30-31-23)25(12-17)33-6-8-37-9-7-33/h2-5,10-15,35H,6-9H2,1H3,(H,30,31).
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 519.96 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).