(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

C29H29FN2O8S2 — CID 70800873

IUPAC(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
SMILESCNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIInChI=1S/C29H29FN2O8S2/c1-17-23-13-24-26(14-25(23)32(42(4,36)37)15-22(38-17)16-41(3,34)35)40-28(27(24)29(33)31-2)18-5-9-20(10-6-18)39-21-11-7-19(30)8-12-21/h5-14,17,22H,15-16H2,1-4H3,(H,31,33)/t17-,22+/m0/s1
InChIKeyRVMNGSJTAQHPQO-HTAPYJJXSA-N
MW616.69 g/mol
LogP4.66
Rot. Bonds7

About (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

(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 (PubChem CID 70800873) has the molecular formula C29H29FN2O8S2 and a molecular weight of 616.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70800873
Molecular FormulaC29H29FN2O8S2
Molecular Weight616.69 g/mol
Exact Mass616.13
IUPAC Name(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
SMILESCNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIInChI=1S/C29H29FN2O8S2/c1-17-23-13-24-26(14-25(23)32(42(4,36)37)15-22(38-17)16-41(3,34)35)40-28(27(24)29(33)31-2)18-5-9-20(10-6-18)39-21-11-7-19(30)8-12-21/h5-14,17,22H,15-16H2,1-4H3,(H,31,33)/t17-,22+/m0/s1
InChIKeyRVMNGSJTAQHPQO-HTAPYJJXSA-N
XLogP4.66
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
[(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
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
[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
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)-5-methyl-7-(methylcarbamoyl)-8-[4-(4-methylphenoxy)phenyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 161388289
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
(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)-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
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800874

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is RVMNGSJTAQHPQO-HTAPYJJXSA-N. The full InChI is InChI=1S/C29H29FN2O8S2/c1-17-23-13-24-26(14-25(23)32(42(4,36)37)15-22(38-17)16-41(3,34)35)40-28(27(24)29(33)31-2)18-5-9-20(10-6-18)39-21-11-7-19(30)8-12-21/h5-14,17,22H,15-16H2,1-4H3,(H,31,33)/t17-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70800873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).