11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline

C12H14FNO2 — CID 96605871

IUPAC11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline
SMILESFc1c2c(cc3c1OCCCO3)NCCC2
InChIInChI=1S/C12H14FNO2/c13-11-8-3-1-4-14-9(8)7-10-12(11)16-6-2-5-15-10/h7,14H,1-6H2
InChIKeyIZKVXRKSTMRRNU-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.35
Rot. Bonds

About 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline

11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline (PubChem CID 96605871) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline.

Molecular Properties

Compound Name11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline
PubChem CID96605871
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline
SMILESFc1c2c(cc3c1OCCCO3)NCCC2
InChIInChI=1S/C12H14FNO2/c13-11-8-3-1-4-14-9(8)7-10-12(11)16-6-2-5-15-10/h7,14H,1-6H2
InChIKeyIZKVXRKSTMRRNU-UHFFFAOYSA-N
XLogP2.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline 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 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline?
The IUPAC name of 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline (CID 96605871) is 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline.
What is the SMILES notation for 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline?
The canonical SMILES for 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline is Fc1c2c(cc3c1OCCCO3)NCCC2.
What is the InChIKey of 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline?
The InChIKey is IZKVXRKSTMRRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-11-8-3-1-4-14-9(8)7-10-12(11)16-6-2-5-15-10/h7,14H,1-6H2.
What are the key properties of 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline?
11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline has a molecular weight of 223.25 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline is sourced from PubChem (CID 96605871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).