N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C17H20F2N4O5 — CID 49073929

IUPACN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H20F2N4O5/c18-15(19)8-21-5-3-11(4-6-21)20-16(24)9-22-13-7-12(23(26)27)1-2-14(13)28-10-17(22)25/h1-2,7,11,15H,3-6,8-10H2,(H,20,24)
InChIKeyMYHNIXGQPNXBNZ-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.17
Rot. Bonds6

About N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 49073929) has the molecular formula C17H20F2N4O5 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID49073929
Molecular FormulaC17H20F2N4O5
Molecular Weight398.37 g/mol
Exact Mass398.14
IUPAC NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H20F2N4O5/c18-15(19)8-21-5-3-11(4-6-21)20-16(24)9-22-13-7-12(23(26)27)1-2-14(13)28-10-17(22)25/h1-2,7,11,15H,3-6,8-10H2,(H,20,24)
InChIKeyMYHNIXGQPNXBNZ-UHFFFAOYSA-N
XLogP1.17
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
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'}

Analyze N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119601338
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 120553554
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 49073929) is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCN(CC(F)F)CC1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is MYHNIXGQPNXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O5/c18-15(19)8-21-5-3-11(4-6-21)20-16(24)9-22-13-7-12(23(26)27)1-2-14(13)28-10-17(22)25/h1-2,7,11,15H,3-6,8-10H2,(H,20,24).
What are the key properties of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 398.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 49073929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).