(1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol

C89H103F3N16O16 — CID 159888088

About (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol

(1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol (PubChem CID 159888088) has the molecular formula C89H103F3N16O16 and a molecular weight of 1709.89 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol
• PubChem CID: 159888088
• Molecular Formula: C89H103F3N16O16
• Molecular Weight: 1709.89 g/mol
• Exact Mass: 1708.77
• IUPAC Name: (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol
• SMILES: CCOc1cc(O[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2.Cc1cc2c(c(O[C@H]3C[C@@H](n4ccc5c(C)ncnc54)[C@H](O)[C@@H]3O)c1)CNCCO2.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)cc3c2CNCCO3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CN[C@@H](C)CO3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H27FN4O4.C22H24F2N4O4.2C22H26N4O4/c1-3-31-18-9-17(15-10-25-6-4-14(15)20(18)24)32-19-8-16(21(29)22(19)30)28-7-5-13-12(2)26-11-27-23(13)28;1-11-13-2-4-28(22(13)27-10-26-11)15-8-18(20(30)19(15)29)32-17-7-12(21(23)24)6-16-14(17)9-25-3-5-31-16;1-12-7-17-15(10-23-4-6-29-17)18(8-12)30-19-9-16(20(27)21(19)28)26-5-3-14-13(2)24-11-25-22(14)26;1-12-10-29-17-4-3-5-18(15(17)9-23-12)30-19-8-16(20(27)21(19)28)26-7-6-14-13(2)24-11-25-22(14)26/h5,7,9,11,16,19,21-22,25,29-30H,3-4,6,8,10H2,1-2H3;2,4,6-7,10,15,18-21,25,29-30H,3,5,8-9H2,1H3;3,5,7-8,11,16,19-21,23,27-28H,4,6,9-10H2,1-2H3;3-7,11-12,16,19-21,23,27-28H,8-10H2,1-2H3/t16-,19+,21+,22-;15-,18+,19+,20-;16-,19+,20+,21-;12-,16+,19-,20-,21+/m1110/s1
• InChIKey: NUJXDYRKNQIOLD-QGZLFMGRSA-N
• XLogP: 7.68
• TPSA: 406.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.89
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol (CID 159888088) is (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol is CCOc1cc(O[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2.Cc1cc2c(c(O[C@H]3C[C@@H](n4ccc5c(C)ncnc54)[C@H](O)[C@@H]3O)c1)CNCCO2.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)cc3c2CNCCO3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CN[C@@H](C)CO3)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol?

The InChIKey is NUJXDYRKNQIOLD-QGZLFMGRSA-N. The full InChI is InChI=1S/C23H27FN4O4.C22H24F2N4O4.2C22H26N4O4/c1-3-31-18-9-17(15-10-25-6-4-14(15)20(18)24)32-19-8-16(21(29)22(19)30)28-7-5-13-12(2)26-11-27-23(13)28;1-11-13-2-4-28(22(13)27-10-26-11)15-8-18(20(30)19(15)29)32-17-7-12(21(23)24)6-16-14(17)9-25-3-5-31-16;1-12-7-17-15(10-23-4-6-29-17)18(8-12)30-19-9-16(20(27)21(19)28)26-5-3-14-13(2)24-11-25-22(14)26;1-12-10-29-17-4-3-5-18(15(17)9-23-12)30-19-8-16(20(27)21(19)28)26-7-6-14-13(2)24-11-25-22(14)26/h5,7,9,11,16,19,21-22,25,29-30H,3-4,6,8,10H2,1-2H3;2,4,6-7,10,15,18-21,25,29-30H,3,5,8-9H2,1H3;3,5,7-8,11,16,19-21,23,27-28H,4,6,9-10H2,1-2H3;3-7,11-12,16,19-21,23,27-28H,8-10H2,1-2H3/t16-,19+,21+,22-;15-,18+,19+,20-;16-,19+,20+,21-;12-,16+,19-,20-,21+/m1110/s1.

What are the key properties of (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol?

(1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol has a molecular weight of 1709.89 g/mol, XLogP of 7.68, 15 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 159888088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).