2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol

C26H23ClFN3O2 — CID 44532490

IUPAC2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol
SMILESOc1cc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)ccc23)c(F)cc1Cl
InChIInChI=1S/C26H23ClFN3O2/c27-21-14-22(28)25(15-26(21)32)30-23-6-7-29-24-13-19(4-5-20(23)24)18-3-1-2-17(12-18)16-31-8-10-33-11-9-31/h1-7,12-15,32H,8-11,16H2,(H,29,30)
InChIKeyMYRYKFBFVXHASN-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.98
Rot. Bonds5

About 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol (PubChem CID 44532490) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol
PubChem CID44532490
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol
SMILESOc1cc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)ccc23)c(F)cc1Cl
InChIInChI=1S/C26H23ClFN3O2/c27-21-14-22(28)25(15-26(21)32)30-23-6-7-29-24-13-19(4-5-20(23)24)18-3-1-2-17(12-18)16-31-8-10-33-11-9-31/h1-7,12-15,32H,8-11,16H2,(H,29,30)
InChIKeyMYRYKFBFVXHASN-UHFFFAOYSA-N
XLogP5.98
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol (CID 44532490) is 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol is Oc1cc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)ccc23)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is MYRYKFBFVXHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c27-21-14-22(28)25(15-26(21)32)30-23-6-7-29-24-13-19(4-5-20(23)24)18-3-1-2-17(12-18)16-31-8-10-33-11-9-31/h1-7,12-15,32H,8-11,16H2,(H,29,30).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 463.94 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 44532490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).