6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide

C22H20ClN3O3 — CID 75796446

IUPAC6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H20ClN3O3/c1-14(15-6-5-7-17(12-15)26-10-3-4-11-26)24-20(27)22(2)21(28)25-18-13-16(23)8-9-19(18)29-22/h3-14H,1-2H3,(H,24,27)(H,25,28)
InChIKeyYAUOKTKHLJCCSW-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.10
Rot. Bonds4

About 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide

6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796446) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796446
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H20ClN3O3/c1-14(15-6-5-7-17(12-15)26-10-3-4-11-26)24-20(27)22(2)21(28)25-18-13-16(23)8-9-19(18)29-22/h3-14H,1-2H3,(H,24,27)(H,25,28)
InChIKeyYAUOKTKHLJCCSW-UHFFFAOYSA-N
XLogP4.10
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796450
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795914
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086
4-chloro-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 19479372
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173
N-butan-2-yl-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768481
2-(6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(1-phenylethyl)acetamide
CID 20881750
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 7170820
2,5-dimethyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19481371
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 27769378
N-[1-(3-chlorophenyl)ethyl]furan-3-carboxamide
CID 51264786

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide (CID 75796446) is 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide is CC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is YAUOKTKHLJCCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14(15-6-5-7-17(12-15)26-10-3-4-11-26)24-20(27)22(2)21(28)25-18-13-16(23)8-9-19(18)29-22/h3-14H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).