2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine

C22H20FN3O — CID 69192695

IUPAC2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine
SMILESCC1CCCNc2cc3oc(-c4ccc(F)cc4)c(-c4ncc[nH]4)c3cc21
InChIInChI=1S/C22H20FN3O/c1-13-3-2-8-24-18-12-19-17(11-16(13)18)20(22-25-9-10-26-22)21(27-19)14-4-6-15(23)7-5-14/h4-7,9-13,24H,2-3,8H2,1H3,(H,25,26)
InChIKeyWVNYWOUFBZMWDW-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.94
Rot. Bonds2

About 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine

2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine (PubChem CID 69192695) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine
PubChem CID69192695
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine
SMILESCC1CCCNc2cc3oc(-c4ccc(F)cc4)c(-c4ncc[nH]4)c3cc21
InChIInChI=1S/C22H20FN3O/c1-13-3-2-8-24-18-12-19-17(11-16(13)18)20(22-25-9-10-26-22)21(27-19)14-4-6-15(23)7-5-14/h4-7,9-13,24H,2-3,8H2,1H3,(H,25,26)
InChIKeyWVNYWOUFBZMWDW-UHFFFAOYSA-N
XLogP5.94
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine?
The IUPAC name of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine (CID 69192695) is 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine?
The canonical SMILES for 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine is CC1CCCNc2cc3oc(-c4ccc(F)cc4)c(-c4ncc[nH]4)c3cc21.
What is the InChIKey of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine?
The InChIKey is WVNYWOUFBZMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-13-3-2-8-24-18-12-19-17(11-16(13)18)20(22-25-9-10-26-22)21(27-19)14-4-6-15(23)7-5-14/h4-7,9-13,24H,2-3,8H2,1H3,(H,25,26).
What are the key properties of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine?
2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine has a molecular weight of 361.42 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-5-methyl-6,7,8,9-tetrahydro-5H-furo[3,2-h][1]benzazepine is sourced from PubChem (CID 69192695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).