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

C21H19FN4O3S — CID 70800722

IUPAC2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C21H19FN4O3S/c1-30(27,28)26-9-3-2-4-14-10-16-18(11-17(14)26)29-20(13-5-7-15(22)8-6-13)19(16)21-23-12-24-25-21/h5-8,10-12H,2-4,9H2,1H3,(H,23,24,25)
InChIKeyDJIBSGDKVGJXHD-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.13
Rot. Bonds3

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

2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (PubChem CID 70800722) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
PubChem CID70800722
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C21H19FN4O3S/c1-30(27,28)26-9-3-2-4-14-10-16-18(11-17(14)26)29-20(13-5-7-15(22)8-6-13)19(16)21-23-12-24-25-21/h5-8,10-12H,2-4,9H2,1H3,(H,23,24,25)
InChIKeyDJIBSGDKVGJXHD-UHFFFAOYSA-N
XLogP4.13
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The IUPAC name of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (CID 70800722) is 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The canonical SMILES for 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is CS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21.
What is the InChIKey of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The InChIKey is DJIBSGDKVGJXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-30(27,28)26-9-3-2-4-14-10-16-18(11-17(14)26)29-20(13-5-7-15(22)8-6-13)19(16)21-23-12-24-25-21/h5-8,10-12H,2-4,9H2,1H3,(H,23,24,25).
What are the key properties of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine has a molecular weight of 426.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is sourced from PubChem (CID 70800722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).