6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C24H26ClFN2O5 — CID 134226292

IUPAC6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(O)c1ccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c(Cl)c1
InChIInChI=1S/C24H26ClFN2O5/c1-24(2,31)15-3-4-20(17(25)9-15)32-12-14-5-7-28(8-6-14)23(30)16-10-19-21(11-18(16)26)33-13-22(29)27-19/h3-4,9-11,14,31H,5-8,12-13H2,1-2H3,(H,27,29)
InChIKeyMZRVYSJLJXLJQU-UHFFFAOYSA-N
MW476.93 g/mol
LogP3.97
Rot. Bonds5

About 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226292) has the molecular formula C24H26ClFN2O5 and a molecular weight of 476.93 g/mol. Its IUPAC name is 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226292
Molecular FormulaC24H26ClFN2O5
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(O)c1ccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c(Cl)c1
InChIInChI=1S/C24H26ClFN2O5/c1-24(2,31)15-3-4-20(17(25)9-15)32-12-14-5-7-28(8-6-14)23(30)16-10-19-21(11-18(16)26)33-13-22(29)27-19/h3-4,9-11,14,31H,5-8,12-13H2,1-2H3,(H,27,29)
InChIKeyMZRVYSJLJXLJQU-UHFFFAOYSA-N
XLogP3.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155519877
2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155561626
6-[2-[(2-chlorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242374
6-[2-[(3-chlorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 67044817
6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688187
6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688204
4-{6-[2-(3-Chloro-4-fluorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-(2-methoxyethyl)butanamide
CID 46035336
4-{6-[2-(2-Chloro-4-fluorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-(cyclopropylmethyl)butanamide
CID 46035414

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226292) is 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CC(C)(O)c1ccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c(Cl)c1.
What is the InChIKey of 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is MZRVYSJLJXLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O5/c1-24(2,31)15-3-4-20(17(25)9-15)32-12-14-5-7-28(8-6-14)23(30)16-10-19-21(11-18(16)26)33-13-22(29)27-19/h3-4,9-11,14,31H,5-8,12-13H2,1-2H3,(H,27,29).
What are the key properties of 6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[4-[[2-chloro-4-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 476.93 g/mol, XLogP of 3.97, 5 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-(2-hydroxypropan-2-yl)phenoxy]methyl]piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).