2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide

C22H21FN2O4S — CID 57330245

IUPAC2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)=CCCN3S(C)(=O)=O
InChIInChI=1S/C22H21FN2O4S/c1-13-5-4-10-25(30(3,27)28)18-12-19-17(11-16(13)18)20(22(26)24-2)21(29-19)14-6-8-15(23)9-7-14/h5-9,11-12H,4,10H2,1-3H3,(H,24,26)
InChIKeyGRNXSAGOHFXPSU-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.17
Rot. Bonds3

About 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide

2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide (PubChem CID 57330245) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide
PubChem CID57330245
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)=CCCN3S(C)(=O)=O
InChIInChI=1S/C22H21FN2O4S/c1-13-5-4-10-25(30(3,27)28)18-12-19-17(11-16(13)18)20(22(26)24-2)21(29-19)14-6-8-15(23)9-7-14/h5-9,11-12H,4,10H2,1-3H3,(H,24,26)
InChIKeyGRNXSAGOHFXPSU-UHFFFAOYSA-N
XLogP4.17
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide (CID 57330245) is 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)=CCCN3S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide?
The InChIKey is GRNXSAGOHFXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-13-5-4-10-25(30(3,27)28)18-12-19-17(11-16(13)18)20(22(26)24-2)21(29-19)14-6-8-15(23)9-7-14/h5-9,11-12H,4,10H2,1-3H3,(H,24,26).
What are the key properties of 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide?
2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N,5-dimethyl-9-methylsulfonyl-7,8-dihydrofuro[3,2-h][1]benzazepine-3-carboxamide is sourced from PubChem (CID 57330245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).