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

C38H35FN4O8S — CID 70800931

IUPAC[(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)-2-amino-2-(1H-indol-3-yl)acetate
SMILESCNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1c[nH]c2ccccc12)CN3S(C)(=O)=O
InChIInChI=1S/C38H35FN4O8S/c1-21-28-16-29-33(51-36(34(29)37(44)41-2)22-8-12-24(13-9-22)50-25-14-10-23(39)11-15-25)17-32(28)43(52(3,46)47)19-26(49-21)20-48-38(45)35(40)30-18-42-31-7-5-4-6-27(30)31/h4-18,21,26,35,42H,19-20,40H2,1-3H3,(H,41,44)/t21-,26-,35-/m0/s1
InChIKeyQFGCZWJMDGNIHY-KOBFUNISSA-N
MW726.78 g/mol
LogP6.34
Rot. Bonds9

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

[(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)-2-amino-2-(1H-indol-3-yl)acetate (PubChem CID 70800931) has the molecular formula C38H35FN4O8S and a molecular weight of 726.78 g/mol. Its IUPAC name is [(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)-2-amino-2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(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)-2-amino-2-(1H-indol-3-yl)acetate
PubChem CID70800931
Molecular FormulaC38H35FN4O8S
Molecular Weight726.78 g/mol
Exact Mass726.22
IUPAC Name[(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)-2-amino-2-(1H-indol-3-yl)acetate
SMILESCNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1c[nH]c2ccccc12)CN3S(C)(=O)=O
InChIInChI=1S/C38H35FN4O8S/c1-21-28-16-29-33(51-36(34(29)37(44)41-2)22-8-12-24(13-9-22)50-25-14-10-23(39)11-15-25)17-32(28)43(52(3,46)47)19-26(49-21)20-48-38(45)35(40)30-18-42-31-7-5-4-6-27(30)31/h4-18,21,26,35,42H,19-20,40H2,1-3H3,(H,41,44)/t21-,26-,35-/m0/s1
InChIKeyQFGCZWJMDGNIHY-KOBFUNISSA-N
XLogP6.34
TPSA166.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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)-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-(4-fluorophenoxy)phenyl]-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-(4-fluorophenoxy)phenyl]-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 70800931) is [(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)-2-amino-2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(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)-2-amino-2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(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)-2-amino-2-(1H-indol-3-yl)acetate is CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)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-(4-fluorophenoxy)phenyl]-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 QFGCZWJMDGNIHY-KOBFUNISSA-N. The full InChI is InChI=1S/C38H35FN4O8S/c1-21-28-16-29-33(51-36(34(29)37(44)41-2)22-8-12-24(13-9-22)50-25-14-10-23(39)11-15-25)17-32(28)43(52(3,46)47)19-26(49-21)20-48-38(45)35(40)30-18-42-31-7-5-4-6-27(30)31/h4-18,21,26,35,42H,19-20,40H2,1-3H3,(H,41,44)/t21-,26-,35-/m0/s1.
What are the key properties of [(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)-2-amino-2-(1H-indol-3-yl)acetate?
[(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)-2-amino-2-(1H-indol-3-yl)acetate has a molecular weight of 726.78 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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)-2-amino-2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 70800931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).