2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one

C21H23FN2O5 — CID 142322653

IUPAC2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one
SMILESCc1c(F)cccc1OCC1(C)NC(=O)c2c(O)cc(N3CCOCC3)cc2O1
InChIInChI=1S/C21H23FN2O5/c1-13-15(22)4-3-5-17(13)28-12-21(2)23-20(26)19-16(25)10-14(11-18(19)29-21)24-6-8-27-9-7-24/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,23,26)
InChIKeyKDPUKCNIRFFZJO-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.59
Rot. Bonds4

About 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one

2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one (PubChem CID 142322653) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one
PubChem CID142322653
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one
SMILESCc1c(F)cccc1OCC1(C)NC(=O)c2c(O)cc(N3CCOCC3)cc2O1
InChIInChI=1S/C21H23FN2O5/c1-13-15(22)4-3-5-17(13)28-12-21(2)23-20(26)19-16(25)10-14(11-18(19)29-21)24-6-8-27-9-7-24/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,23,26)
InChIKeyKDPUKCNIRFFZJO-UHFFFAOYSA-N
XLogP2.59
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-Morpholinopropoxy)-N-(3-(trifluoromethyl)phenyl)-2-hydroxybenzamide (11a)
CID 91937891
4-(3-Morpholinopropoxy)-N-(m-tolyl)-2-hydroxybenzamide (10a)
CID 91937890
5-Hydroxy-7-morpholin-4-yl-2-phenyl-chromen-4-one
CID 11688386
2,4-diethoxy-N-[4-(morpholin-4-ylcarbonyl)phenyl]benzamide
CID 6469687
2-[(4-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 56658438
2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 56665391
2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 56672303
7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide
CID 118727381
3-{5-[(3-Hydroxy-5-Methoxyphenyl)amino]-2-(Phenylcarbamoyl)phenoxy}propan-1-Aminium
CID 78350470
2-(3-aminopropoxy)-4-(3-hydroxy-5-methoxyanilino)-N-phenylbenzamide
CID 78350471
5-Hydroxy-3-(4-hydroxyphenyl)-7-morpholino-chromen-4-one
CID 86291005
5-Hydroxy-2-(4-hydroxyphenyl)-7-morpholino-chromen-4-one
CID 90643979

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one?
The IUPAC name of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one (CID 142322653) is 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one is Cc1c(F)cccc1OCC1(C)NC(=O)c2c(O)cc(N3CCOCC3)cc2O1.
What is the InChIKey of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one?
The InChIKey is KDPUKCNIRFFZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-13-15(22)4-3-5-17(13)28-12-21(2)23-20(26)19-16(25)10-14(11-18(19)29-21)24-6-8-27-9-7-24/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,23,26).
What are the key properties of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one?
2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one has a molecular weight of 402.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 142322653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).