2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile

C27H23FN4O — CID 50906135

IUPAC2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile
SMILESCc1c(-c2ccccc2F)nc2ccccc2c1Nc1cc(N2CCOCC2)ccc1C#N
InChIInChI=1S/C27H23FN4O/c1-18-26(21-6-2-4-8-23(21)28)30-24-9-5-3-7-22(24)27(18)31-25-16-20(11-10-19(25)17-29)32-12-14-33-15-13-32/h2-11,16H,12-15H2,1H3,(H,30,31)
InChIKeyWTTOISNEOFXZGE-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.80
Rot. Bonds4

About 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile

2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile (PubChem CID 50906135) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile
PubChem CID50906135
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile
SMILESCc1c(-c2ccccc2F)nc2ccccc2c1Nc1cc(N2CCOCC2)ccc1C#N
InChIInChI=1S/C27H23FN4O/c1-18-26(21-6-2-4-8-23(21)28)30-24-9-5-3-7-22(24)27(18)31-25-16-20(11-10-19(25)17-29)32-12-14-33-15-13-32/h2-11,16H,12-15H2,1H3,(H,30,31)
InChIKeyWTTOISNEOFXZGE-UHFFFAOYSA-N
XLogP5.80
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile?
The IUPAC name of 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile (CID 50906135) is 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile is Cc1c(-c2ccccc2F)nc2ccccc2c1Nc1cc(N2CCOCC2)ccc1C#N.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile?
The InChIKey is WTTOISNEOFXZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-18-26(21-6-2-4-8-23(21)28)30-24-9-5-3-7-22(24)27(18)31-25-16-20(11-10-19(25)17-29)32-12-14-33-15-13-32/h2-11,16H,12-15H2,1H3,(H,30,31).
What are the key properties of 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile?
2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile has a molecular weight of 438.51 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 50906135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).