(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide

C24H27FN2O5 — CID 93319294

IUPAC(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21
InChIInChI=1S/C24H27FN2O5/c1-15(2)10-11-26-24(30)16(3)27-20-12-17(4-9-22(20)32-14-23(27)29)21(28)13-31-19-7-5-18(25)6-8-19/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,26,30)/t16-/m0/s1
InChIKeyBBSSKRODWHYLHE-INIZCTEOSA-N
MW442.49 g/mol
LogP3.36
Rot. Bonds9

About (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide

(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide (PubChem CID 93319294) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
PubChem CID93319294
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21
InChIInChI=1S/C24H27FN2O5/c1-15(2)10-11-26-24(30)16(3)27-20-12-17(4-9-22(20)32-14-23(27)29)21(28)13-31-19-7-5-18(25)6-8-19/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,26,30)/t16-/m0/s1
InChIKeyBBSSKRODWHYLHE-INIZCTEOSA-N
XLogP3.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319293
(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319329
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93319290
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319140
2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 46034798
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 42846484
N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034586
(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide (CID 93319294) is (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21.
What is the InChIKey of (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is BBSSKRODWHYLHE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-15(2)10-11-26-24(30)16(3)27-20-12-17(4-9-22(20)32-14-23(27)29)21(28)13-31-19-7-5-18(25)6-8-19/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,26,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide?
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 442.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 93319294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).