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

C20H18FN5O3S — CID 69191866

IUPAC2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(-c4nn[nH]n4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C20H18FN5O3S/c1-30(27,28)26-9-3-2-4-13-10-15-17(11-16(13)26)29-19(12-5-7-14(21)8-6-12)18(15)20-22-24-25-23-20/h5-8,10-11H,2-4,9H2,1H3,(H,22,23,24,25)
InChIKeyHBYNVROWDDBBEU-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.52
Rot. Bonds3

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

2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (PubChem CID 69191866) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
PubChem CID69191866
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
SMILESCS(=O)(=O)N1CCCCc2cc3c(-c4nn[nH]n4)c(-c4ccc(F)cc4)oc3cc21
InChIInChI=1S/C20H18FN5O3S/c1-30(27,28)26-9-3-2-4-13-10-15-17(11-16(13)26)29-19(12-5-7-14(21)8-6-12)18(15)20-22-24-25-23-20/h5-8,10-11H,2-4,9H2,1H3,(H,22,23,24,25)
InChIKeyHBYNVROWDDBBEU-UHFFFAOYSA-N
XLogP3.52
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The IUPAC name of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine (CID 69191866) is 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The canonical SMILES for 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is CS(=O)(=O)N1CCCCc2cc3c(-c4nn[nH]n4)c(-c4ccc(F)cc4)oc3cc21.
What is the InChIKey of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
The InChIKey is HBYNVROWDDBBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-30(27,28)26-9-3-2-4-13-10-15-17(11-16(13)26)29-19(12-5-7-14(21)8-6-12)18(15)20-22-24-25-23-20/h5-8,10-11H,2-4,9H2,1H3,(H,22,23,24,25).
What are the key properties of 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine?
2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine has a molecular weight of 427.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine is sourced from PubChem (CID 69191866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).