6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

C27H24FN5O3 — CID 134442342

IUPAC6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H24FN5O3/c1-34-25-14-20(6-9-24(25)36-17-18-2-4-19(28)5-3-18)31-22-7-8-23-27(21(22)15-29)32-26(16-30-23)33-10-12-35-13-11-33/h2-9,14,16,31H,10-13,17H2,1H3
InChIKeyVCLNAKYNUKQOPQ-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.81
Rot. Bonds7

About 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (PubChem CID 134442342) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
PubChem CID134442342
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Name6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H24FN5O3/c1-34-25-14-20(6-9-24(25)36-17-18-2-4-19(28)5-3-18)31-22-7-8-23-27(21(22)15-29)32-26(16-30-23)33-10-12-35-13-11-33/h2-9,14,16,31H,10-13,17H2,1H3
InChIKeyVCLNAKYNUKQOPQ-UHFFFAOYSA-N
XLogP4.81
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The IUPAC name of 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (CID 134442342) is 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is COc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The InChIKey is VCLNAKYNUKQOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-34-25-14-20(6-9-24(25)36-17-18-2-4-19(28)5-3-18)31-22-7-8-23-27(21(22)15-29)32-26(16-30-23)33-10-12-35-13-11-33/h2-9,14,16,31H,10-13,17H2,1H3.
What are the key properties of 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile has a molecular weight of 485.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is sourced from PubChem (CID 134442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).