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

C22H20FN3O3S — CID 57330708

IUPAC2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(-c4ncc[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C22H20FN3O3S/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/h5-10,12-13H,2-4,11H2,1H3,(H,24,25)
InChIKeyDQOFLXZWNXCCMA-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.73
Rot. Bonds3

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

2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (PubChem CID 57330708) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
PubChem CID57330708
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(-c4ncc[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C22H20FN3O3S/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/h5-10,12-13H,2-4,11H2,1H3,(H,24,25)
InChIKeyDQOFLXZWNXCCMA-UHFFFAOYSA-N
XLogP4.73
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The IUPAC name of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (CID 57330708) is 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The canonical SMILES for 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is CS(=O)(=O)N1CCCCc2cc3c(-c4ncc[nH]4)c(-c4ccc(F)cc4)oc3cc21.
What is the InChIKey of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The InChIKey is DQOFLXZWNXCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/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/h5-10,12-13H,2-4,11H2,1H3,(H,24,25).
What are the key properties of 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine has a molecular weight of 425.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is sourced from PubChem (CID 57330708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).