2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile

C25H27FN2O5 — CID 142322638

IUPAC2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile
SMILESCc1c(F)cccc1OCC1(C)Oc2cc(N3CCOCC3)cc(O)c2C(=O)C1(C)CC#N
InChIInChI=1S/C25H27FN2O5/c1-16-18(26)5-4-6-20(16)32-15-25(3)24(2,7-8-27)23(30)22-19(29)13-17(14-21(22)33-25)28-9-11-31-12-10-28/h4-6,13-14,29H,7,9-12,15H2,1-3H3
InChIKeyTYILSSBGIDGNRF-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.01
Rot. Bonds5

About 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile

2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile (PubChem CID 142322638) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile
PubChem CID142322638
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile
SMILESCc1c(F)cccc1OCC1(C)Oc2cc(N3CCOCC3)cc(O)c2C(=O)C1(C)CC#N
InChIInChI=1S/C25H27FN2O5/c1-16-18(26)5-4-6-20(16)32-15-25(3)24(2,7-8-27)23(30)22-19(29)13-17(14-21(22)33-25)28-9-11-31-12-10-28/h4-6,13-14,29H,7,9-12,15H2,1-3H3
InChIKeyTYILSSBGIDGNRF-UHFFFAOYSA-N
XLogP4.01
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one
CID 142322653
2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one
CID 142322684
2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid
CID 142322623
2-(2-fluorophenoxy)ethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9118295
2,6-difluoro-4-morpholin-4-ylbenzoic acid;ethane
CID 170587481
ethyl 8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-morpholin-4-ylimidazo[1,2-a]pyridine-3-carboxylate
CID 86718169
5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile
CID 130219678
ethane;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethanone
CID 177031956
2-[(2,6-difluorophenyl)sulfonyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 17398372
6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one
CID 89457464
2-fluoro-6-methyl-4-morpholin-4-ylbenzaldehyde
CID 170587273
2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine
CID 162063780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile (CID 142322638) is 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile is Cc1c(F)cccc1OCC1(C)Oc2cc(N3CCOCC3)cc(O)c2C(=O)C1(C)CC#N.
What is the InChIKey of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile?
The InChIKey is TYILSSBGIDGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-16-18(26)5-4-6-20(16)32-15-25(3)24(2,7-8-27)23(30)22-19(29)13-17(14-21(22)33-25)28-9-11-31-12-10-28/h4-6,13-14,29H,7,9-12,15H2,1-3H3.
What are the key properties of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile?
2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile has a molecular weight of 454.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile is sourced from PubChem (CID 142322638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).