4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide

C20H18ClN3O4 — CID 31158542

IUPAC4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C20H18ClN3O4/c21-13-3-8-17-16(9-13)24(19(26)11-28-17)10-18(25)22-14-4-1-12(2-5-14)20(27)23-15-6-7-15/h1-5,8-9,15H,6-7,10-11H2,(H,22,25)(H,23,27)
InChIKeyIBXFXEDAXIDEPM-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.60
Rot. Bonds5

About 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide

4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide (PubChem CID 31158542) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide
PubChem CID31158542
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C20H18ClN3O4/c21-13-3-8-17-16(9-13)24(19(26)11-28-17)10-18(25)22-14-4-1-12(2-5-14)20(27)23-15-6-7-15/h1-5,8-9,15H,6-7,10-11H2,(H,22,25)(H,23,27)
InChIKeyIBXFXEDAXIDEPM-UHFFFAOYSA-N
XLogP2.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 37043497
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32607513
N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide
CID 35098411
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 954212
N-(2-bromophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3494008
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 1263385
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide (CID 31158542) is 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide?
The InChIKey is IBXFXEDAXIDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-13-3-8-17-16(9-13)24(19(26)11-28-17)10-18(25)22-14-4-1-12(2-5-14)20(27)23-15-6-7-15/h1-5,8-9,15H,6-7,10-11H2,(H,22,25)(H,23,27).
What are the key properties of 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide?
4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide has a molecular weight of 399.83 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 31158542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).