4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide

C16H16FN3O — CID 63192924

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOc3ccccc3C2)c(F)c1
InChIInChI=1S/C16H16FN3O/c17-13-9-11(16(18)19)5-6-14(13)20-7-8-21-15-4-2-1-3-12(15)10-20/h1-6,9H,7-8,10H2,(H3,18,19)
InChIKeyCBZKRZHNPXELBO-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.51
Rot. Bonds2

About 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide (PubChem CID 63192924) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide
PubChem CID63192924
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOc3ccccc3C2)c(F)c1
InChIInChI=1S/C16H16FN3O/c17-13-9-11(16(18)19)5-6-14(13)20-7-8-21-15-4-2-1-3-12(15)10-20/h1-6,9H,7-8,10H2,(H3,18,19)
InChIKeyCBZKRZHNPXELBO-UHFFFAOYSA-N
XLogP2.51
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide (CID 63192924) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCOc3ccccc3C2)c(F)c1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide?
The InChIKey is CBZKRZHNPXELBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-13-9-11(16(18)19)5-6-14(13)20-7-8-21-15-4-2-1-3-12(15)10-20/h1-6,9H,7-8,10H2,(H3,18,19).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide has a molecular weight of 285.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 63192924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).