3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine

C22H22FN3O3S — CID 70800723

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(C4=NCCN4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C22H22FN3O3S/c1-30(27,28)26-11-3-2-4-15-12-17-19(13-18(15)26)29-21(14-5-7-16(23)8-6-14)20(17)22-24-9-10-25-22/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,25)
InChIKeyIBURBNJEPOGTIX-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.69
Rot. Bonds3

About 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine

3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (PubChem CID 70800723) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
PubChem CID70800723
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(C4=NCCN4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C22H22FN3O3S/c1-30(27,28)26-11-3-2-4-15-12-17-19(13-18(15)26)29-21(14-5-7-16(23)8-6-14)20(17)22-24-9-10-25-22/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,25)
InChIKeyIBURBNJEPOGTIX-UHFFFAOYSA-N
XLogP3.69
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (CID 70800723) is 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is CS(=O)(=O)N1CCCCc2cc3c(C4=NCCN4)c(-c4ccc(F)cc4)oc3cc21.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The InChIKey is IBURBNJEPOGTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-30(27,28)26-11-3-2-4-15-12-17-19(13-18(15)26)29-21(14-5-7-16(23)8-6-14)20(17)22-24-9-10-25-22/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,25).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine has a molecular weight of 427.50 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is sourced from PubChem (CID 70800723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).