(13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene

C22H26BrClF2N4O2 — CID 169182319

About (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene

(13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene (PubChem CID 169182319) has the molecular formula C22H26BrClF2N4O2 and a molecular weight of 531.83 g/mol. Its IUPAC name is (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene.

Molecular Properties

• Compound Name: (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
• PubChem CID: 169182319
• Molecular Formula: C22H26BrClF2N4O2
• Molecular Weight: 531.83 g/mol
• Exact Mass: 530.09
• IUPAC Name: (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
• SMILES: CC1COc2c(Cl)c(Br)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N(C)[C@@H]1C
• InChI: InChI=1S/C22H26BrClF2N4O2/c1-11-9-31-19-14-18(17(26)15(23)16(19)24)27-21(28-20(14)29(3)12(11)2)32-10-22-5-4-6-30(22)8-13(25)7-22/h11-13H,4-10H2,1-3H3/t11?,12-,13-,22+/m1/s1
• InChIKey: AGIKCXKWCTYGIM-IOOSCCQISA-N
• XLogP: 4.99
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?

The IUPAC name of (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene (CID 169182319) is (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene.

What is the SMILES notation for (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?

The canonical SMILES for (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene is CC1COc2c(Cl)c(Br)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N(C)[C@@H]1C.

What is the InChIKey of (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?

The InChIKey is AGIKCXKWCTYGIM-IOOSCCQISA-N. The full InChI is InChI=1S/C22H26BrClF2N4O2/c1-11-9-31-19-14-18(17(26)15(23)16(19)24)27-21(28-20(14)29(3)12(11)2)32-10-22-5-4-6-30(22)8-13(25)7-22/h11-13H,4-10H2,1-3H3/t11?,12-,13-,22+/m1/s1.

What are the key properties of (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?

(13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene has a molecular weight of 531.83 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-7-bromo-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12,13,14-trimethyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene is sourced from PubChem (CID 169182319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).