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

C25H27FN2O5 — CID 93319329

IUPAC(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21
InChIInChI=1S/C25H27FN2O5/c1-16(25(31)27-19-5-3-2-4-6-19)28-21-13-17(7-12-23(21)33-15-24(28)30)22(29)14-32-20-10-8-18(26)9-11-20/h7-13,16,19H,2-6,14-15H2,1H3,(H,27,31)/t16-/m0/s1
InChIKeyDOXSCUBKOZOJNI-INIZCTEOSA-N
MW454.50 g/mol
LogP3.65
Rot. Bonds7

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

(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 93319329) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID93319329
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21
InChIInChI=1S/C25H27FN2O5/c1-16(25(31)27-19-5-3-2-4-6-19)28-21-13-17(7-12-23(21)33-15-24(28)30)22(29)14-32-20-10-8-18(26)9-11-20/h7-13,16,19H,2-6,14-15H2,1H3,(H,27,31)/t16-/m0/s1
InChIKeyDOXSCUBKOZOJNI-INIZCTEOSA-N
XLogP3.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.65
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-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93319290
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319294
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319293
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 42846484
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
(2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319270
2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 46034798
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319140
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
CID 93319027
(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-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
CID 42846396

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 93319329) is (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is C[C@@H](C(=O)NC1CCCCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21.
What is the InChIKey of (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is DOXSCUBKOZOJNI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-16(25(31)27-19-5-3-2-4-6-19)28-21-13-17(7-12-23(21)33-15-24(28)30)22(29)14-32-20-10-8-18(26)9-11-20/h7-13,16,19H,2-6,14-15H2,1H3,(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 454.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 93319329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).