9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide

C20H21N3O5 — CID 25020196

IUPAC9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide
SMILESCCCN(C(=O)C1NC(=O)COc2c(C)cccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5/c1-3-11-22(14-7-9-15(10-8-14)23(26)27)20(25)18-16-6-4-5-13(2)19(16)28-12-17(24)21-18/h4-10,18H,3,11-12H2,1-2H3,(H,21,24)
InChIKeyOMSFNDYCSFJYTH-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.90
Rot. Bonds5

About 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide

9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 25020196) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide
PubChem CID25020196
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide
SMILESCCCN(C(=O)C1NC(=O)COc2c(C)cccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5/c1-3-11-22(14-7-9-15(10-8-14)23(26)27)20(25)18-16-6-4-5-13(2)19(16)28-12-17(24)21-18/h4-10,18H,3,11-12H2,1-2H3,(H,21,24)
InChIKeyOMSFNDYCSFJYTH-UHFFFAOYSA-N
XLogP2.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide (CID 25020196) is 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide is CCCN(C(=O)C1NC(=O)COc2c(C)cccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is OMSFNDYCSFJYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-11-22(14-7-9-15(10-8-14)23(26)27)20(25)18-16-6-4-5-13(2)19(16)28-12-17(24)21-18/h4-10,18H,3,11-12H2,1-2H3,(H,21,24).
What are the key properties of 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide?
9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(4-nitrophenyl)-3-oxo-N-propyl-4,5-dihydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 25020196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).