3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

C23H22FN3O5S — CID 57331113

IUPAC3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CC#N)CN3S(C)(=O)=O
InChIInChI=1S/C23H22FN3O5S/c1-13-17-10-18-20(11-19(17)27(33(3,29)30)12-16(31-13)8-9-25)32-22(21(18)23(28)26-2)14-4-6-15(24)7-5-14/h4-7,10-11,13,16H,8,12H2,1-3H3,(H,26,28)
InChIKeyHBPRXYJCJQYIMH-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.74
Rot. Bonds4

About 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide (PubChem CID 57331113) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
PubChem CID57331113
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CC#N)CN3S(C)(=O)=O
InChIInChI=1S/C23H22FN3O5S/c1-13-17-10-18-20(11-19(17)27(33(3,29)30)12-16(31-13)8-9-25)32-22(21(18)23(28)26-2)14-4-6-15(24)7-5-14/h4-7,10-11,13,16H,8,12H2,1-3H3,(H,26,28)
InChIKeyHBPRXYJCJQYIMH-UHFFFAOYSA-N
XLogP3.74
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-3-[[(S)-methylsulfinyl]methyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801041
(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
(3R,5S)-8-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-1-methylsulfonyl-3-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800873
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
(3S,5S)-3-(2-hydroxyethyl)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 157334738
(3R,5S)-3-(2-hydroxyethyl)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 157334737
[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl 2-methoxyethyl carbonate
CID 123471305
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 70800934
(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)-8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 118242000
ethyl (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
CID 70800642

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
The IUPAC name of 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide (CID 57331113) is 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide.
What is the SMILES notation for 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
The canonical SMILES for 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CC#N)CN3S(C)(=O)=O.
What is the InChIKey of 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
The InChIKey is HBPRXYJCJQYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-13-17-10-18-20(11-19(17)27(33(3,29)30)12-16(31-13)8-9-25)32-22(21(18)23(28)26-2)14-4-6-15(24)7-5-14/h4-7,10-11,13,16H,8,12H2,1-3H3,(H,26,28).
What are the key properties of 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide is sourced from PubChem (CID 57331113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).