N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C19H26N4O6 — CID 91957479

IUPACN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCN(C)CC1(CNC(=O)C2(C)Oc3ccc([N+](=O)[O-])cc3NC2=O)CCOCC1
InChIInChI=1S/C19H26N4O6/c1-18(16(24)20-11-19(12-22(2)3)6-8-28-9-7-19)17(25)21-14-10-13(23(26)27)4-5-15(14)29-18/h4-5,10H,6-9,11-12H2,1-3H3,(H,20,24)(H,21,25)
InChIKeySDZUVZZMMNKKQM-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.16
Rot. Bonds6

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

N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 91957479) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID91957479
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC NameN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCN(C)CC1(CNC(=O)C2(C)Oc3ccc([N+](=O)[O-])cc3NC2=O)CCOCC1
InChIInChI=1S/C19H26N4O6/c1-18(16(24)20-11-19(12-22(2)3)6-8-28-9-7-19)17(25)21-14-10-13(23(26)27)4-5-15(14)29-18/h4-5,10H,6-9,11-12H2,1-3H3,(H,20,24)(H,21,25)
InChIKeySDZUVZZMMNKKQM-UHFFFAOYSA-N
XLogP1.16
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957994
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957139
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796502
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31328585
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 91957479) is N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CN(C)CC1(CNC(=O)C2(C)Oc3ccc([N+](=O)[O-])cc3NC2=O)CCOCC1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is SDZUVZZMMNKKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-18(16(24)20-11-19(12-22(2)3)6-8-28-9-7-19)17(25)21-14-10-13(23(26)27)4-5-15(14)29-18/h4-5,10H,6-9,11-12H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 91957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).