N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide

C21H15N3O5 — CID 40947537

IUPACN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H15N3O5/c1-12-6-8-19-16(10-12)23-21(26)15-11-13(7-9-18(15)29-19)22-20(25)14-4-2-3-5-17(14)24(27)28/h2-11H,1H3,(H,22,25)(H,23,26)
InChIKeyYKIGAKIARHMQKT-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.51
Rot. Bonds3

About N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide

N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide (PubChem CID 40947537) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
PubChem CID40947537
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1O2
InChIInChI=1S/C21H15N3O5/c1-12-6-8-19-16(10-12)23-21(26)15-11-13(7-9-18(15)29-19)22-20(25)14-4-2-3-5-17(14)24(27)28/h2-11H,1H3,(H,22,25)(H,23,26)
InChIKeyYKIGAKIARHMQKT-UHFFFAOYSA-N
XLogP4.51
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.51
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

N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 40947685
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512
2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 58020450
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dimethoxybenzamide
CID 16801900
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
2-methoxy-N-(6-oxo-5H-pyrido[2,3-b][1,4]benzoxazepin-8-yl)benzamide
CID 71703146

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
The IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide (CID 40947537) is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
The canonical SMILES for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide is Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1O2.
What is the InChIKey of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
The InChIKey is YKIGAKIARHMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-12-6-8-19-16(10-12)23-21(26)15-11-13(7-9-18(15)29-19)22-20(25)14-4-2-3-5-17(14)24(27)28/h2-11H,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide has a molecular weight of 389.37 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide is sourced from PubChem (CID 40947537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).