N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide

C19H19N3O5 — CID 40887726

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-11-13(5-4-6-15(11)22(25)26)17(23)20-12-7-8-16-14(9-12)21-18(24)19(2,3)10-27-16/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyPVWNNPVYWKMINB-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.51
Rot. Bonds3

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide (PubChem CID 40887726) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide
PubChem CID40887726
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-11-13(5-4-6-15(11)22(25)26)17(23)20-12-7-8-16-14(9-12)21-18(24)19(2,3)10-27-16/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyPVWNNPVYWKMINB-UHFFFAOYSA-N
XLogP3.51
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
CID 40887752
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
CID 30378122
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
N-(3-formylphenyl)-2-methyl-3-nitrobenzamide
CID 106912464

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide (CID 40887726) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is PVWNNPVYWKMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11-13(5-4-6-15(11)22(25)26)17(23)20-12-7-8-16-14(9-12)21-18(24)19(2,3)10-27-16/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 369.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 40887726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).