3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C35H33FN6OS — CID 172588273

About 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 172588273) has the molecular formula C35H33FN6OS and a molecular weight of 604.76 g/mol. Its IUPAC name is 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 172588273
• Molecular Formula: C35H33FN6OS
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: C#Cc1cccc2cccc(-c3nccc4c3sc3nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c34)c12
• InChI: InChI=1S/C35H33FN6OS/c1-2-21-6-3-7-22-8-4-9-26(28(21)22)30-31-27(12-14-37-30)29-32(41-18-24-10-11-25(19-41)38-24)39-34(40-33(29)44-31)43-20-35-13-5-15-42(35)17-23(36)16-35/h1,3-4,6-9,12,14,23-25,38H,5,10-11,13,15-20H2/t23-,24?,25?,35+/m1/s1
• InChIKey: KARGUHIIWUOSFT-BUWPQZACSA-N
• XLogP: 5.94
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The IUPAC name of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 172588273) is 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

What is the SMILES notation for 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The canonical SMILES for 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is C#Cc1cccc2cccc(-c3nccc4c3sc3nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c34)c12.

What is the InChIKey of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The InChIKey is KARGUHIIWUOSFT-BUWPQZACSA-N. The full InChI is InChI=1S/C35H33FN6OS/c1-2-21-6-3-7-22-8-4-9-26(28(21)22)30-31-27(12-14-37-30)29-32(41-18-24-10-11-25(19-41)38-24)39-34(40-33(29)44-31)43-20-35-13-5-15-42(35)17-23(36)16-35/h1,3-4,6-9,12,14,23-25,38H,5,10-11,13,15-20H2/t23-,24?,25?,35+/m1/s1.

What are the key properties of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 604.76 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 172588273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).