6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one

C22H24FNO5 — CID 18952086

IUPAC6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)N(C)C(=O)CO4)c2)CCOCC1
InChIInChI=1S/C22H24FNO5/c1-24-19-9-15(3-4-20(19)29-14-21(24)25)13-28-18-11-16(10-17(23)12-18)22(26-2)5-7-27-8-6-22/h3-4,9-12H,5-8,13-14H2,1-2H3
InChIKeyYHJCJUZKNBGJHM-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.41
Rot. Bonds5

About 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one

6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 18952086) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID18952086
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)N(C)C(=O)CO4)c2)CCOCC1
InChIInChI=1S/C22H24FNO5/c1-24-19-9-15(3-4-20(19)29-14-21(24)25)13-28-18-11-16(10-17(23)12-18)22(26-2)5-7-27-8-6-22/h3-4,9-12H,5-8,13-14H2,1-2H3
InChIKeyYHJCJUZKNBGJHM-UHFFFAOYSA-N
XLogP3.41
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
4-Methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazino]butyl]-2H-1,4-benzoxazine-3(4H)-one
CID 10718277
4-Methyl-7-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-4H-benzo[1,4]oxazin-3-one
CID 10788207
7-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10809876
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
7-[4-(4-Methoxy-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 10498196
6-[4-(4-Methoxy-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 10545941
4-propyl-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 24767818
2-methyl-1-(3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 24767872
[3-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]phenyl] acetate
CID 57585514
4-(2,5-Dimethyl-benzyl)-2,6-dimethyl-4H-benzo[1,4]oxazin-3-one
CID 647563
2-ethyl-6-methyl-4-(3-methylbenzyl)-2H-1,4-benzoxazin-3(4H)-one
CID 3237584

Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one (CID 18952086) is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one is COC1(c2cc(F)cc(OCc3ccc4c(c3)N(C)C(=O)CO4)c2)CCOCC1.
What is the InChIKey of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is YHJCJUZKNBGJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-24-19-9-15(3-4-20(19)29-14-21(24)25)13-28-18-11-16(10-17(23)12-18)22(26-2)5-7-27-8-6-22/h3-4,9-12H,5-8,13-14H2,1-2H3.
What are the key properties of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one?
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 401.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 18952086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).