[(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

C33H44FN3O8S — CID 118242000

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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)N(C)C(C)(C)CCOC(C)(C)C)CN3S(C)(=O)=O
InChIInChI=1S/C33H44FN3O8S/c1-20-24-16-25-27(45-29(28(25)30(38)35-7)21-10-12-22(34)13-11-21)17-26(24)37(46(9,40)41)18-23(44-20)19-42-31(39)36(8)33(5,6)14-15-43-32(2,3)4/h10-13,16-17,20,23H,14-15,18-19H2,1-9H3,(H,35,38)/t20-,23-/m0/s1
InChIKeyJSVPSFMBGUYHST-REWPJTCUSA-N
MW661.79 g/mol
LogP5.88
Rot. Bonds9

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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate

[(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 (PubChem CID 118242000) has the molecular formula C33H44FN3O8S and a molecular weight of 661.79 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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate.

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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
PubChem CID118242000
Molecular FormulaC33H44FN3O8S
Molecular Weight661.79 g/mol
Exact Mass661.28
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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)N(C)C(C)(C)CCOC(C)(C)C)CN3S(C)(=O)=O
InChIInChI=1S/C33H44FN3O8S/c1-20-24-16-25-27(45-29(28(25)30(38)35-7)21-10-12-22(34)13-11-21)17-26(24)37(46(9,40)41)18-23(44-20)19-42-31(39)36(8)33(5,6)14-15-43-32(2,3)4/h10-13,16-17,20,23H,14-15,18-19H2,1-9H3,(H,35,38)/t20-,23-/m0/s1
InChIKeyJSVPSFMBGUYHST-REWPJTCUSA-N
XLogP5.88
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 55.88
H-Bond Donors ≤ 51
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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate with MolForge

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Related Compounds

[(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
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
[(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
[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-amino-4-imino-5-(methylamino)pentanoate
CID 123151834
[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate
CID 118241427
(3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 118241443
(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

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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate?
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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate (CID 118242000) 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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate.
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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate?
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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)N(C)C(C)(C)CCOC(C)(C)C)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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate?
The InChIKey is JSVPSFMBGUYHST-REWPJTCUSA-N. The full InChI is InChI=1S/C33H44FN3O8S/c1-20-24-16-25-27(45-29(28(25)30(38)35-7)21-10-12-22(34)13-11-21)17-26(24)37(46(9,40)41)18-23(44-20)19-42-31(39)36(8)33(5,6)14-15-43-32(2,3)4/h10-13,16-17,20,23H,14-15,18-19H2,1-9H3,(H,35,38)/t20-,23-/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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate?
[(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 has a molecular weight of 661.79 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 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 N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate is sourced from PubChem (CID 118242000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).