N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide

C22H23N3O5 — CID 46344147

IUPACN-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C22H23N3O5/c1-29-17-7-5-16(6-8-17)23-20(26)13-25-18-12-15(22(28)24-10-2-3-11-24)4-9-19(18)30-14-21(25)27/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)
InChIKeyKGXXTKVNGAIZGN-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.30
Rot. Bonds5

About N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 46344147) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID46344147
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C22H23N3O5/c1-29-17-7-5-16(6-8-17)23-20(26)13-25-18-12-15(22(28)24-10-2-3-11-24)4-9-19(18)30-14-21(25)27/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)
InChIKeyKGXXTKVNGAIZGN-UHFFFAOYSA-N
XLogP2.30
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-4-ylacetamide
CID 53012258
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53012227
2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-2-ylacetamide
CID 53004283
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 30872901
N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
N-(furan-2-ylmethyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53053398
N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777337
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide (CID 46344147) is N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is KGXXTKVNGAIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-29-17-7-5-16(6-8-17)23-20(26)13-25-18-12-15(22(28)24-10-2-3-11-24)4-9-19(18)30-14-21(25)27/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 409.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 46344147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).