4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine

C15H13FN2O3 — CID 80751905

IUPAC4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=[N+]([O-])c1cc(F)cc(N2CCOc3ccccc3C2)c1
InChIInChI=1S/C15H13FN2O3/c16-12-7-13(9-14(8-12)18(19)20)17-5-6-21-15-4-2-1-3-11(15)10-17/h1-4,7-9H,5-6,10H2
InChIKeyMAQMPSCUKNESRH-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.13
Rot. Bonds2

About 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 80751905) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID80751905
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=[N+]([O-])c1cc(F)cc(N2CCOc3ccccc3C2)c1
InChIInChI=1S/C15H13FN2O3/c16-12-7-13(9-14(8-12)18(19)20)17-5-6-21-15-4-2-1-3-11(15)10-17/h1-4,7-9H,5-6,10H2
InChIKeyMAQMPSCUKNESRH-UHFFFAOYSA-N
XLogP3.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorophenyl]methanol
CID 106529891
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
CID 101204321
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
CID 63669558
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 63190998
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
CID 115468958
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 80751905) is 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine is O=[N+]([O-])c1cc(F)cc(N2CCOc3ccccc3C2)c1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MAQMPSCUKNESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-12-7-13(9-14(8-12)18(19)20)17-5-6-21-15-4-2-1-3-11(15)10-17/h1-4,7-9H,5-6,10H2.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 288.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 80751905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).