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

C22H20F2N2O4S — CID 57330300

IUPAC2-(2,4-difluorophenyl)-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)cc4F)c(C(=O)NC)c3cc21
InChIInChI=1S/C22H20F2N2O4S/c1-12-5-4-8-26(31(3,28)29)18-11-19-16(10-15(12)18)20(22(27)25-2)21(30-19)14-7-6-13(23)9-17(14)24/h6-7,9-11H,1,4-5,8H2,2-3H3,(H,25,27)
InChIKeyITHKMMXRLNOMCU-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.31
Rot. Bonds3

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

2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide (PubChem CID 57330300) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
PubChem CID57330300
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name2-(2,4-difluorophenyl)-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)cc4F)c(C(=O)NC)c3cc21
InChIInChI=1S/C22H20F2N2O4S/c1-12-5-4-8-26(31(3,28)29)18-11-19-16(10-15(12)18)20(22(27)25-2)21(30-19)14-7-6-13(23)9-17(14)24/h6-7,9-11H,1,4-5,8H2,2-3H3,(H,25,27)
InChIKeyITHKMMXRLNOMCU-UHFFFAOYSA-N
XLogP4.31
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
CID 88981487
5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide
CID 58052304
5-(4-fluorophenyl)-N-methyl-15-methylsulfonylspiro[4-oxa-15-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-10,1'-cyclopropane]-6-carboxamide
CID 70800742
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330363
5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 88981652
5-(4-fluorophenyl)-N-methyl-10-methylidene-15-methylsulfonyl-4-oxa-2,12,15-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 66664473
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
CID 121481130
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
CID 69191034
(3S,5S)-3-(dimethylphosphorylmethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801045

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide (CID 57330300) is 2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-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)cc4F)c(C(=O)NC)c3cc21.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
The InChIKey is ITHKMMXRLNOMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-12-5-4-8-26(31(3,28)29)18-11-19-16(10-15(12)18)20(22(27)25-2)21(30-19)14-7-6-13(23)9-17(14)24/h6-7,9-11H,1,4-5,8H2,2-3H3,(H,25,27).
What are the key properties of 2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide?
2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide is sourced from PubChem (CID 57330300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).