(4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

C36H39F3N6O — CID 170370875

About (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

(4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (PubChem CID 170370875) has the molecular formula C36H39F3N6O and a molecular weight of 628.74 g/mol. Its IUPAC name is (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
• PubChem CID: 170370875
• Molecular Formula: C36H39F3N6O
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.31
• IUPAC Name: (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
• SMILES: Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@@H]4C)c12
• InChI: InChI=1S/C36H39F3N6O/c1-19-7-12-27-26-11-9-23(40-26)17-45(27)34-29-31(19)41-32(24-6-3-5-21-8-10-25(38)20(2)28(21)24)30(39)33(29)42-35(43-34)46-18-36-13-4-14-44(36)16-22(37)15-36/h3,5-6,8,10,19,22-23,26-27,40H,4,7,9,11-18H2,1-2H3/t19-,22+,23+,26-,27+,36-/m0/s1
• InChIKey: GFXUMESJTWTSJK-QEGDULGWSA-N
• XLogP: 6.59
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

The IUPAC name of (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (CID 170370875) is (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.

What is the SMILES notation for (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

The canonical SMILES for (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@@H]4C)c12.

What is the InChIKey of (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

The InChIKey is GFXUMESJTWTSJK-QEGDULGWSA-N. The full InChI is InChI=1S/C36H39F3N6O/c1-19-7-12-27-26-11-9-23(40-26)17-45(27)34-29-31(19)41-32(24-6-3-5-21-8-10-25(38)20(2)28(21)24)30(39)33(29)42-35(43-34)46-18-36-13-4-14-44(36)16-22(37)15-36/h3,5-6,8,10,19,22-23,26-27,40H,4,7,9,11-18H2,1-2H3/t19-,22+,23+,26-,27+,36-/m0/s1.

What are the key properties of (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

(4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene has a molecular weight of 628.74 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R,11S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(7-fluoro-8-methylnaphthalen-1-yl)-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is sourced from PubChem (CID 170370875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).