1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid

C18H21N3O7 — CID 120538806

IUPAC1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C18H21N3O7/c22-15(19-18(17(24)25)7-3-1-2-4-8-18)10-20-13-9-12(21(26)27)5-6-14(13)28-11-16(20)23/h5-6,9H,1-4,7-8,10-11H2,(H,19,22)(H,24,25)
InChIKeyDKQINBHXJFKMHN-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.61
Rot. Bonds5

About 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538806) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538806
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C18H21N3O7/c22-15(19-18(17(24)25)7-3-1-2-4-8-18)10-20-13-9-12(21(26)27)5-6-14(13)28-11-16(20)23/h5-6,9H,1-4,7-8,10-11H2,(H,19,22)(H,24,25)
InChIKeyDKQINBHXJFKMHN-UHFFFAOYSA-N
XLogP1.61
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538712
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31328585
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 120538806) is 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is DKQINBHXJFKMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c22-15(19-18(17(24)25)7-3-1-2-4-8-18)10-20-13-9-12(21(26)27)5-6-14(13)28-11-16(20)23/h5-6,9H,1-4,7-8,10-11H2,(H,19,22)(H,24,25).
What are the key properties of 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 391.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).