N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide

C20H18ClN3O5 — CID 55760950

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C20H18ClN3O5/c1-27-18-7-12(10-22)4-5-16(18)28-6-2-3-19(25)23-14-9-17-15(8-13(14)21)24-20(26)11-29-17/h4-5,7-9H,2-3,6,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyGGIQXVWOXNDJHO-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.35
Rot. Bonds7

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide (PubChem CID 55760950) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide
PubChem CID55760950
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C20H18ClN3O5/c1-27-18-7-12(10-22)4-5-16(18)28-6-2-3-19(25)23-14-9-17-15(8-13(14)21)24-20(26)11-29-17/h4-5,7-9H,2-3,6,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyGGIQXVWOXNDJHO-UHFFFAOYSA-N
XLogP3.35
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyano-2-methoxyphenoxy)-N-(1H-pyrazol-5-yl)butanamide
CID 47835221
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 79272383
4-(4-cyano-2-methoxyphenoxy)-N-[[1-(dimethylamino)cyclopentyl]methyl]butanamide
CID 55713088
4-(4-cyano-2-methoxyphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 78789106
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895
3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
CID 55784723
2-(4-chloro-2-methylphenoxy)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 43064268
N-(2-chloro-4-methylphenyl)-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 7252194
N-[1-(4-chlorophenyl)ethyl]-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55713615
2-(azetidin-3-yl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 64617792
4-(4-cyano-2-methoxyphenoxy)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55765783
4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 55719091

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide (CID 55760950) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide is COc1cc(C#N)ccc1OCCCC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide?
The InChIKey is GGIQXVWOXNDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-27-18-7-12(10-22)4-5-16(18)28-6-2-3-19(25)23-14-9-17-15(8-13(14)21)24-20(26)11-29-17/h4-5,7-9H,2-3,6,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide has a molecular weight of 415.83 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide is sourced from PubChem (CID 55760950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).