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

C23H24FNO7S — CID 70800642

IUPACethyl (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O
InChIInChI=1S/C23H24FNO7S/c1-4-30-23(27)21-18-9-17-13(2)31-16(12-26)11-25(33(3,28)29)19(17)10-20(18)32-22(21)14-5-7-15(24)8-6-14/h5-10,13,16,26H,4,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyROPAXGRRVPESGR-BBRMVZONSA-N
MW477.51 g/mol
LogP3.63
Rot. Bonds5

About 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

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 (PubChem CID 70800642) has the molecular formula C23H24FNO7S and a molecular weight of 477.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
PubChem CID70800642
Molecular FormulaC23H24FNO7S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Nameethyl (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O
InChIInChI=1S/C23H24FNO7S/c1-4-30-23(27)21-18-9-17-13(2)31-16(12-26)11-25(33(3,28)29)19(17)10-20(18)32-22(21)14-5-7-15(24)8-6-14/h5-10,13,16,26H,4,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyROPAXGRRVPESGR-BBRMVZONSA-N
XLogP3.63
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
CID 70800616
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
(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
ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 118241981
(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is ROPAXGRRVPESGR-BBRMVZONSA-N. The full InChI is InChI=1S/C23H24FNO7S/c1-4-30-23(27)21-18-9-17-13(2)31-16(12-26)11-25(33(3,28)29)19(17)10-20(18)32-22(21)14-5-7-15(24)8-6-14/h5-10,13,16,26H,4,11-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70800642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).