6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C21H19ClF2N2O5 — CID 134226515

IUPAC6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CCC(O)(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C21H19ClF2N2O5/c22-14-7-12(23)1-2-17(14)31-11-21(29)3-5-26(6-4-21)20(28)13-8-16-18(9-15(13)24)30-10-19(27)25-16/h1-2,7-9,29H,3-6,10-11H2,(H,25,27)
InChIKeyJNJUXMUCGWPCSG-UHFFFAOYSA-N
MW452.84 g/mol
LogP3.00
Rot. Bonds4

About 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226515) has the molecular formula C21H19ClF2N2O5 and a molecular weight of 452.84 g/mol. Its IUPAC name is 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226515
Molecular FormulaC21H19ClF2N2O5
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC Name6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CCC(O)(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C21H19ClF2N2O5/c22-14-7-12(23)1-2-17(14)31-11-21(29)3-5-26(6-4-21)20(28)13-8-16-18(9-15(13)24)30-10-19(27)25-16/h1-2,7-9,29H,3-6,10-11H2,(H,25,27)
InChIKeyJNJUXMUCGWPCSG-UHFFFAOYSA-N
XLogP3.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226276
6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
CID 147859417
methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
CID 134226366
6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226583
2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226665
6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226324
6-[3-[[4-chloro-2-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226469
6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226679
6-[3-[[4-chloro-2-(1-methylpyrazol-3-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226513
2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
CID 155086661
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226515) is 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CCC(O)(COc4ccc(F)cc4Cl)CC3)cc2N1.
What is the InChIKey of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is JNJUXMUCGWPCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O5/c22-14-7-12(23)1-2-17(14)31-11-21(29)3-5-26(6-4-21)20(28)13-8-16-18(9-15(13)24)30-10-19(27)25-16/h1-2,7-9,29H,3-6,10-11H2,(H,25,27).
What are the key properties of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 452.84 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).