2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide

C21H19FN2O5S — CID 57330246

IUPAC2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(=O)CCCN3S(C)(=O)=O
InChIInChI=1S/C21H19FN2O5S/c1-23-21(26)19-15-10-14-16(24(30(2,27)28)9-3-4-17(14)25)11-18(15)29-20(19)12-5-7-13(22)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)
InChIKeyLTAFEXWDIARIIR-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.34
Rot. Bonds3

About 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide

2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide (PubChem CID 57330246) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
PubChem CID57330246
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(=O)CCCN3S(C)(=O)=O
InChIInChI=1S/C21H19FN2O5S/c1-23-21(26)19-15-10-14-16(24(30(2,27)28)9-3-4-17(14)25)11-18(15)29-20(19)12-5-7-13(22)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)
InChIKeyLTAFEXWDIARIIR-UHFFFAOYSA-N
XLogP3.34
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide (CID 57330246) is 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(=O)CCCN3S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The InChIKey is LTAFEXWDIARIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-23-21(26)19-15-10-14-16(24(30(2,27)28)9-3-4-17(14)25)11-18(15)29-20(19)12-5-7-13(22)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5-oxo-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide is sourced from PubChem (CID 57330246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).