6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

C26H25N3O7 — CID 42846572

IUPAC6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1OCC(=O)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCCC3)co1)C(=O)CO2
InChIInChI=1S/C26H25N3O7/c1-33-22-6-2-3-7-23(22)34-15-20(30)17-8-9-21-19(12-17)29(25(31)16-35-21)13-24-27-18(14-36-24)26(32)28-10-4-5-11-28/h2-3,6-9,12,14H,4-5,10-11,13,15-16H2,1H3
InChIKeyDSPVBNWLQLLUSO-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.11
Rot. Bonds8

About 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 42846572) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID42846572
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1OCC(=O)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCCC3)co1)C(=O)CO2
InChIInChI=1S/C26H25N3O7/c1-33-22-6-2-3-7-23(22)34-15-20(30)17-8-9-21-19(12-17)29(25(31)16-35-21)13-24-27-18(14-36-24)26(32)28-10-4-5-11-28/h2-3,6-9,12,14H,4-5,10-11,13,15-16H2,1H3
InChIKeyDSPVBNWLQLLUSO-UHFFFAOYSA-N
XLogP3.11
TPSA111.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846553
2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 42846568
N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42846560
ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 93319660
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
2-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42846556
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
CID 42847209
4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 42786262
2-[6-[2-(2-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46035011
N-ethyl-N-methyl-2-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46035469

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (CID 42846572) is 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is COc1ccccc1OCC(=O)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCCC3)co1)C(=O)CO2.
What is the InChIKey of 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is DSPVBNWLQLLUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-33-22-6-2-3-7-23(22)34-15-20(30)17-8-9-21-19(12-17)29(25(31)16-35-21)13-24-27-18(14-36-24)26(32)28-10-4-5-11-28/h2-3,6-9,12,14H,4-5,10-11,13,15-16H2,1H3.
What are the key properties of 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 491.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42846572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).