2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C23H22ClFN2O6 — CID 93319496

IUPAC2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NC[C@H]1CCCO1
InChIInChI=1S/C23H22ClFN2O6/c24-15-4-6-20(17(25)9-15)32-12-19(28)14-3-5-21-18(8-14)27(23(30)13-33-21)11-22(29)26-10-16-2-1-7-31-16/h3-6,8-9,16H,1-2,7,10-13H2,(H,26,29)/t16-/m1/s1
InChIKeyIIZLAFVDGPFMDY-MRXNPFEDSA-N
MW476.89 g/mol
LogP2.76
Rot. Bonds8

About 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 93319496) has the molecular formula C23H22ClFN2O6 and a molecular weight of 476.89 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID93319496
Molecular FormulaC23H22ClFN2O6
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NC[C@H]1CCCO1
InChIInChI=1S/C23H22ClFN2O6/c24-15-4-6-20(17(25)9-15)32-12-19(28)14-3-5-21-18(8-14)27(23(30)13-33-21)11-22(29)26-10-16-2-1-7-31-16/h3-6,8-9,16H,1-2,7,10-13H2,(H,26,29)/t16-/m1/s1
InChIKeyIIZLAFVDGPFMDY-MRXNPFEDSA-N
XLogP2.76
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93319674
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 42846646
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6544541
2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 46035660
2-[6-[2-(2-chloro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 42846720
N-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140
4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93319592
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
CID 42846649
2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 71956329
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 20903392
2-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46035540
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46155152

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 93319496) is 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NC[C@H]1CCCO1.
What is the InChIKey of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is IIZLAFVDGPFMDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClFN2O6/c24-15-4-6-20(17(25)9-15)32-12-19(28)14-3-5-21-18(8-14)27(23(30)13-33-21)11-22(29)26-10-16-2-1-7-31-16/h3-6,8-9,16H,1-2,7,10-13H2,(H,26,29)/t16-/m1/s1.
What are the key properties of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 476.89 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93319496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).