2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide

C20H16FNO3 — CID 121265956

IUPAC2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CC=CCO3
InChIInChI=1S/C20H16FNO3/c1-22-20(23)18-17-14-4-2-3-11-24-15(14)9-10-16(17)25-19(18)12-5-7-13(21)8-6-12/h2-3,5-10H,4,11H2,1H3,(H,22,23)
InChIKeyHIDBTSHKVROICO-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.09
Rot. Bonds2

About 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide

2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide (PubChem CID 121265956) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide
PubChem CID121265956
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CC=CCO3
InChIInChI=1S/C20H16FNO3/c1-22-20(23)18-17-14-4-2-3-11-24-15(14)9-10-16(17)25-19(18)12-5-7-13(21)8-6-12/h2-3,5-10H,4,11H2,1H3,(H,22,23)
InChIKeyHIDBTSHKVROICO-UHFFFAOYSA-N
XLogP4.09
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide (CID 121265956) is 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CC=CCO3.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide?
The InChIKey is HIDBTSHKVROICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-22-20(23)18-17-14-4-2-3-11-24-15(14)9-10-16(17)25-19(18)12-5-7-13(21)8-6-12/h2-3,5-10H,4,11H2,1H3,(H,22,23).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide?
2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide has a molecular weight of 337.35 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-7,10-dihydrofuro[3,2-g][1]benzoxepine-1-carboxamide is sourced from PubChem (CID 121265956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).