2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide

C10H11FN4O — CID 167249458

IUPAC2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide
SMILES[H]/N=C(C[C@H]1COc2cc(F)ccc2N1)\N=N\[H]
InChIInChI=1S/C10H11FN4O/c11-6-1-2-8-9(3-6)16-5-7(14-8)4-10(12)15-13/h1-3,7,12-14H,4-5H2/b12-10-,15-13+/t7-/m0/s1
InChIKeyGCBPQTOYCGVMLR-SNFLQEKWSA-N
MW222.22 g/mol
LogP2.40
Rot. Bonds2

About 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide

2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide (PubChem CID 167249458) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide.

Molecular Properties

Compound Name2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide
PubChem CID167249458
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide
SMILES[H]/N=C(C[C@H]1COc2cc(F)ccc2N1)\N=N\[H]
InChIInChI=1S/C10H11FN4O/c11-6-1-2-8-9(3-6)16-5-7(14-8)4-10(12)15-13/h1-3,7,12-14H,4-5H2/b12-10-,15-13+/t7-/m0/s1
InChIKeyGCBPQTOYCGVMLR-SNFLQEKWSA-N
XLogP2.40
TPSA81.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide 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 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide?
The IUPAC name of 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide (CID 167249458) is 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide.
What is the SMILES notation for 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide?
The canonical SMILES for 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide is [H]/N=C(C[C@H]1COc2cc(F)ccc2N1)\N=N\[H].
What is the InChIKey of 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide?
The InChIKey is GCBPQTOYCGVMLR-SNFLQEKWSA-N. The full InChI is InChI=1S/C10H11FN4O/c11-6-1-2-8-9(3-6)16-5-7(14-8)4-10(12)15-13/h1-3,7,12-14H,4-5H2/b12-10-,15-13+/t7-/m0/s1.
What are the key properties of 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide?
2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide has a molecular weight of 222.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-iminoethanimidamide is sourced from PubChem (CID 167249458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).