[(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate

C32H31FN4O7S — CID 69191961

IUPAC[(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1c[nH]c2ccccc12)CN3S(C)(=O)=O
InChIInChI=1S/C32H31FN4O7S/c1-17-22-12-23-27(44-30(28(23)31(38)35-2)18-8-10-19(33)11-9-18)13-26(22)37(45(3,40)41)15-20(43-17)16-42-32(39)29(34)24-14-36-25-7-5-4-6-21(24)25/h4-14,17,20,29,36H,15-16,34H2,1-3H3,(H,35,38)/t17-,20-,29-/m0/s1
InChIKeyCXLVWKBJEMZNHO-GIWHPOJPSA-N
MW634.69 g/mol
LogP4.55
Rot. Bonds7

About [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate

[(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate (PubChem CID 69191961) has the molecular formula C32H31FN4O7S and a molecular weight of 634.69 g/mol. Its IUPAC name is [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate
PubChem CID69191961
Molecular FormulaC32H31FN4O7S
Molecular Weight634.69 g/mol
Exact Mass634.19
IUPAC Name[(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1c[nH]c2ccccc12)CN3S(C)(=O)=O
InChIInChI=1S/C32H31FN4O7S/c1-17-22-12-23-27(44-30(28(23)31(38)35-2)18-8-10-19(33)11-9-18)13-26(22)37(45(3,40)41)15-20(43-17)16-42-32(39)29(34)24-14-36-25-7-5-4-6-21(24)25/h4-14,17,20,29,36H,15-16,34H2,1-3H3,(H,35,38)/t17-,20-,29-/m0/s1
InChIKeyCXLVWKBJEMZNHO-GIWHPOJPSA-N
XLogP4.55
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.69
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate?
The IUPAC name of [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate (CID 69191961) is [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1c[nH]c2ccccc12)CN3S(C)(=O)=O.
What is the InChIKey of [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate?
The InChIKey is CXLVWKBJEMZNHO-GIWHPOJPSA-N. The full InChI is InChI=1S/C32H31FN4O7S/c1-17-22-12-23-27(44-30(28(23)31(38)35-2)18-8-10-19(33)11-9-18)13-26(22)37(45(3,40)41)15-20(43-17)16-42-32(39)29(34)24-14-36-25-7-5-4-6-21(24)25/h4-14,17,20,29,36H,15-16,34H2,1-3H3,(H,35,38)/t17-,20-,29-/m0/s1.
What are the key properties of [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate?
[(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate has a molecular weight of 634.69 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 (2S)-2-amino-2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 69191961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).