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

C23H23ClN2O5 — CID 93319027

IUPAC(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
SMILESC[C@@H](C(=O)NCC1CC1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
InChIInChI=1S/C23H23ClN2O5/c1-14(23(29)25-11-15-5-6-15)26-19-9-16(7-8-21(19)31-13-22(26)28)20(27)12-30-18-4-2-3-17(24)10-18/h2-4,7-10,14-15H,5-6,11-13H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyHDKRZBFZCRXPJF-AWEZNQCLSA-N
MW442.90 g/mol
LogP3.24
Rot. Bonds8

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

(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide (PubChem CID 93319027) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
PubChem CID93319027
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
SMILESC[C@@H](C(=O)NCC1CC1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
InChIInChI=1S/C23H23ClN2O5/c1-14(23(29)25-11-15-5-6-15)26-19-9-16(7-8-21(19)31-13-22(26)28)20(27)12-30-18-4-2-3-17(24)10-18/h2-4,7-10,14-15H,5-6,11-13H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyHDKRZBFZCRXPJF-AWEZNQCLSA-N
XLogP3.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 71956329
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 93319247
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 42846484
2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034587
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
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93319290
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-(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
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide?
The IUPAC name of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide (CID 93319027) is (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide?
The canonical SMILES for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide is C[C@@H](C(=O)NCC1CC1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21.
What is the InChIKey of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide?
The InChIKey is HDKRZBFZCRXPJF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-14(23(29)25-11-15-5-6-15)26-19-9-16(7-8-21(19)31-13-22(26)28)20(27)12-30-18-4-2-3-17(24)10-18/h2-4,7-10,14-15H,5-6,11-13H2,1H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide?
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide has a molecular weight of 442.90 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide is sourced from PubChem (CID 93319027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).