5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole

C24H17N3O3 — CID 164624229

IUPAC5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole
SMILESO=[N+]([O-])c1ccccc1-c1cc(CN2c3ccccc3C=Cc3ccccc32)on1
InChIInChI=1S/C24H17N3O3/c28-27(29)24-12-6-3-9-20(24)21-15-19(30-25-21)16-26-22-10-4-1-7-17(22)13-14-18-8-2-5-11-23(18)26/h1-15H,16H2
InChIKeyZRHPNOJWHVTHKB-UHFFFAOYSA-N
MW395.42 g/mol
LogP6.07
Rot. Bonds4

About 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole

5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole (PubChem CID 164624229) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole
PubChem CID164624229
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole
SMILESO=[N+]([O-])c1ccccc1-c1cc(CN2c3ccccc3C=Cc3ccccc32)on1
InChIInChI=1S/C24H17N3O3/c28-27(29)24-12-6-3-9-20(24)21-15-19(30-25-21)16-26-22-10-4-1-7-17(22)13-14-18-8-2-5-11-23(18)26/h1-15H,16H2
InChIKeyZRHPNOJWHVTHKB-UHFFFAOYSA-N
XLogP6.07
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 56.07
H-Bond Donors ≤ 50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine
CID 118362648
1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile
CID 142679783
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate
CID 24585172
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
1-ethyl-3-(2-nitrophenyl)pyrazole
CID 22493260
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
1-(2-nitrophenyl)-2H-quinoline
CID 141383670
3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
CID 21271858
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072

Frequently Asked Questions

What is the IUPAC name of 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole?
The IUPAC name of 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole (CID 164624229) is 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole.
What is the SMILES notation for 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole?
The canonical SMILES for 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole is O=[N+]([O-])c1ccccc1-c1cc(CN2c3ccccc3C=Cc3ccccc32)on1.
What is the InChIKey of 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole?
The InChIKey is ZRHPNOJWHVTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c28-27(29)24-12-6-3-9-20(24)21-15-19(30-25-21)16-26-22-10-4-1-7-17(22)13-14-18-8-2-5-11-23(18)26/h1-15H,16H2.
What are the key properties of 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole?
5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole has a molecular weight of 395.42 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole is sourced from PubChem (CID 164624229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).