N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H20N4O5 — CID 91948726

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NC2CN3CCC2CC3)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C17H20N4O5/c1-17(16(23)19-13-9-20-6-4-10(13)5-7-20)15(22)18-12-8-11(21(24)25)2-3-14(12)26-17/h2-3,8,10,13H,4-7,9H2,1H3,(H,18,22)(H,19,23)
InChIKeyTVPWDKMCNKERBN-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.89
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 91948726) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID91948726
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NC2CN3CCC2CC3)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C17H20N4O5/c1-17(16(23)19-13-9-20-6-4-10(13)5-7-20)15(22)18-12-8-11(21(24)25)2-3-14(12)26-17/h2-3,8,10,13H,4-7,9H2,1H3,(H,18,22)(H,19,23)
InChIKeyTVPWDKMCNKERBN-UHFFFAOYSA-N
XLogP0.89
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
CID 91956991
2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686453
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 91947103
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 18180444
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 91948726) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)NC2CN3CCC2CC3)Oc2ccc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is TVPWDKMCNKERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(16(23)19-13-9-20-6-4-10(13)5-7-20)15(22)18-12-8-11(21(24)25)2-3-14(12)26-17/h2-3,8,10,13H,4-7,9H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 91948726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).