(13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne

C36H33F3N6O — CID 169315341

About (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne

(13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne (PubChem CID 169315341) has the molecular formula C36H33F3N6O and a molecular weight of 622.70 g/mol. Its IUPAC name is (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne.

Molecular Properties

• Compound Name: (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne
• PubChem CID: 169315341
• Molecular Formula: C36H33F3N6O
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.27
• IUPAC Name: (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne
• SMILES: C[C@@H]1[C@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c5nc(c24)[C@@H]1C#Cc1c(F)ccc2cccc-5c12)N3
• InChI: InChI=1S/C36H33F3N6O/c1-18-22-8-9-23-25(38)10-6-19-4-2-5-24(27(19)23)31-29(39)32-28(30(22)41-31)34(45-16-21-7-11-26(40-21)33(18)45)43-35(42-32)46-17-36-12-3-13-44(36)15-20(37)14-36/h2,4-6,10,18,20-22,26,33,40H,3,7,11-17H2,1H3/t18-,20+,21+,22+,26-,33-,36-/m0/s1
• InChIKey: RWQCRLSWUBWVIX-DVEJACAXSA-N
• XLogP: 5.49
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne?

The IUPAC name of (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne (CID 169315341) is (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne.

What is the SMILES notation for (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne?

The canonical SMILES for (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne is C[C@@H]1[C@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c5nc(c24)[C@@H]1C#Cc1c(F)ccc2cccc-5c12)N3.

What is the InChIKey of (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne?

The InChIKey is RWQCRLSWUBWVIX-DVEJACAXSA-N. The full InChI is InChI=1S/C36H33F3N6O/c1-18-22-8-9-23-25(38)10-6-19-4-2-5-24(27(19)23)31-29(39)32-28(30(22)41-31)34(45-16-21-7-11-26(40-21)33(18)45)43-35(42-32)46-17-36-12-3-13-44(36)15-20(37)14-36/h2,4-6,10,18,20-22,26,33,40H,3,7,11-17H2,1H3/t18-,20+,21+,22+,26-,33-,36-/m0/s1.

What are the key properties of (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne?

(13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne has a molecular weight of 622.70 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,16S,17S,18S,19S)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-3,7,9,11,31-pentazaoctacyclo[20.7.1.12,6.113,16.04,19.05,10.011,17.026,30]dotriaconta-1(29),2(32),3,5,7,9,22,24,26(30),27-decaen-20-yne is sourced from PubChem (CID 169315341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).