(15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one

C36H38F4N6O3 — CID 177327478

About (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one

(15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one (PubChem CID 177327478) has the molecular formula C36H38F4N6O3 and a molecular weight of 678.73 g/mol. Its IUPAC name is (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one.

Molecular Properties

• Compound Name: (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one
• PubChem CID: 177327478
• Molecular Formula: C36H38F4N6O3
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.29
• IUPAC Name: (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one
• SMILES: C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(C(F)F)cc3cccc(c13)CCCOC(=O)N2
• InChI: InChI=1S/C36H38F4N6O3/c1-35-9-4-11-45(19-35)32-26-17-41-29(28(38)30(26)42-33(43-32)49-20-36-10-5-12-46(36)18-24(37)16-36)25-15-23(31(39)40)14-22-7-2-6-21(27(22)25)8-3-13-48-34(47)44-35/h2,6-7,14-15,17,24,31H,3-5,8-13,16,18-20H2,1H3,(H,44,47)/t24-,35-,36+/m1/s1
• InChIKey: RFFBWKZKNKUDJC-YQQMXWFASA-N
• XLogP: 6.91
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

The IUPAC name of (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one (CID 177327478) is (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one.

What is the SMILES notation for (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

The canonical SMILES for (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(C(F)F)cc3cccc(c13)CCCOC(=O)N2.

What is the InChIKey of (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

The InChIKey is RFFBWKZKNKUDJC-YQQMXWFASA-N. The full InChI is InChI=1S/C36H38F4N6O3/c1-35-9-4-11-45(19-35)32-26-17-41-29(28(38)30(26)42-33(43-32)49-20-36-10-5-12-46(36)18-24(37)16-36)25-15-23(31(39)40)14-22-7-2-6-21(27(22)25)8-3-13-48-34(47)44-35/h2,6-7,14-15,17,24,31H,3-5,8-13,16,18-20H2,1H3,(H,44,47)/t24-,35-,36+/m1/s1.

What are the key properties of (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

(15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one has a molecular weight of 678.73 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-28-(difluoromethyl)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one is sourced from PubChem (CID 177327478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).