1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid

C18H22N2O5 — CID 120538712

IUPAC1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(CN1C(=O)COc2ccccc21)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C18H22N2O5/c21-15(19-18(17(23)24)9-5-1-2-6-10-18)11-20-13-7-3-4-8-14(13)25-12-16(20)22/h3-4,7-8H,1-2,5-6,9-12H2,(H,19,21)(H,23,24)
InChIKeyHRABNNOGIYQBFB-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.71
Rot. Bonds4

About 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538712) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538712
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(CN1C(=O)COc2ccccc21)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C18H22N2O5/c21-15(19-18(17(23)24)9-5-1-2-6-10-18)11-20-13-7-3-4-8-14(13)25-12-16(20)22/h3-4,7-8H,1-2,5-6,9-12H2,(H,19,21)(H,23,24)
InChIKeyHRABNNOGIYQBFB-UHFFFAOYSA-N
XLogP1.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 56809721
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119567809
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136794
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 120538712) is 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(CN1C(=O)COc2ccccc21)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is HRABNNOGIYQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-15(19-18(17(23)24)9-5-1-2-6-10-18)11-20-13-7-3-4-8-14(13)25-12-16(20)22/h3-4,7-8H,1-2,5-6,9-12H2,(H,19,21)(H,23,24).
What are the key properties of 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).