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

C22H21FN2O4S — CID 57330244

IUPAC2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
SMILESC=C1CCCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
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/h6-9,11-12H,1,4-5,10H2,2-3H3,(H,24,26)
InChIKeyQXWHEAJZJNMBAH-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.17
Rot. Bonds3

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

2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide (PubChem CID 57330244) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
PubChem CID57330244
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
SMILESC=C1CCCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
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/h6-9,11-12H,1,4-5,10H2,2-3H3,(H,24,26)
InChIKeyQXWHEAJZJNMBAH-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-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide (CID 57330244) is 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide is C=C1CCCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The InChIKey is QXWHEAJZJNMBAH-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/h6-9,11-12H,1,4-5,10H2,2-3H3,(H,24,26).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[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-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide is sourced from PubChem (CID 57330244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).