(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide

C16H22FN3O3 — CID 174053887

IUPAC(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide
SMILESC[C@H]1COc2cc(C(N)=NO)cc(F)c2CN1C(=O)C(C)(C)C
InChIInChI=1S/C16H22FN3O3/c1-9-8-23-13-6-10(14(18)19-22)5-12(17)11(13)7-20(9)15(21)16(2,3)4/h5-6,9,22H,7-8H2,1-4H3,(H2,18,19)/t9-/m0/s1
InChIKeyPXFIKBVVPKEQOR-VIFPVBQESA-N
MW323.37 g/mol
LogP2.08
Rot. Bonds1

About (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide

(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide (PubChem CID 174053887) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide.

Molecular Properties

Compound Name(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide
PubChem CID174053887
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide
SMILESC[C@H]1COc2cc(C(N)=NO)cc(F)c2CN1C(=O)C(C)(C)C
InChIInChI=1S/C16H22FN3O3/c1-9-8-23-13-6-10(14(18)19-22)5-12(17)11(13)7-20(9)15(21)16(2,3)4/h5-6,9,22H,7-8H2,1-4H3,(H2,18,19)/t9-/m0/s1
InChIKeyPXFIKBVVPKEQOR-VIFPVBQESA-N
XLogP2.08
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide?
The IUPAC name of (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide (CID 174053887) is (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide.
What is the SMILES notation for (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide?
The canonical SMILES for (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide is C[C@H]1COc2cc(C(N)=NO)cc(F)c2CN1C(=O)C(C)(C)C.
What is the InChIKey of (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide?
The InChIKey is PXFIKBVVPKEQOR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-9-8-23-13-6-10(14(18)19-22)5-12(17)11(13)7-20(9)15(21)16(2,3)4/h5-6,9,22H,7-8H2,1-4H3,(H2,18,19)/t9-/m0/s1.
What are the key properties of (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide?
(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide has a molecular weight of 323.37 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide is sourced from PubChem (CID 174053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).