6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

C24H26N2O7 — CID 93319537

IUPAC6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESCOc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C24H26N2O7/c1-16(24(29)25-8-10-31-11-9-25)26-20-12-17(6-7-22(20)33-15-23(26)28)21(27)14-32-19-5-3-4-18(13-19)30-2/h3-7,12-13,16H,8-11,14-15H2,1-2H3/t16-/m0/s1
InChIKeyCTHYYCDVKBPBPR-INIZCTEOSA-N
MW454.48 g/mol
LogP1.93
Rot. Bonds7

About 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (PubChem CID 93319537) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
PubChem CID93319537
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESCOc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C24H26N2O7/c1-16(24(29)25-8-10-31-11-9-25)26-20-12-17(6-7-22(20)33-15-23(26)28)21(27)14-32-19-5-3-4-18(13-19)30-2/h3-7,12-13,16H,8-11,14-15H2,1-2H3/t16-/m0/s1
InChIKeyCTHYYCDVKBPBPR-INIZCTEOSA-N
XLogP1.93
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(3-methoxyphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
CID 46034592
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
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319465
6-[2-(3-methoxyphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46035150
2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034587
6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
CID 93319359
6-[2-(2,5-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846503
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
4-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846775
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
CID 93319027
4-(2-morpholin-4-yl-2-oxoethyl)-6-(2-phenoxyacetyl)-1,4-benzoxazin-3-one
CID 42847189

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (CID 93319537) is 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is COc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCOCC2)C(=O)CO3)c1.
What is the InChIKey of 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The InChIKey is CTHYYCDVKBPBPR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-16(24(29)25-8-10-31-11-9-25)26-20-12-17(6-7-22(20)33-15-23(26)28)21(27)14-32-19-5-3-4-18(13-19)30-2/h3-7,12-13,16H,8-11,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one has a molecular weight of 454.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 93319537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).