7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C27H32BrClF4N4O4 — CID 176725033

About 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 176725033) has the molecular formula C27H32BrClF4N4O4 and a molecular weight of 667.93 g/mol. Its IUPAC name is 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

• Compound Name: 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
• PubChem CID: 176725033
• Molecular Formula: C27H32BrClF4N4O4
• Molecular Weight: 667.93 g/mol
• Exact Mass: 666.12
• IUPAC Name: 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
• SMILES: Fc1c(Br)c(Cl)c2c3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc13)N(CC(F)F)C(CCOC1CCCCO1)CO2
• InChI: InChI=1S/C27H32BrClF4N4O4/c28-20-21(29)24-19-23(22(20)33)34-26(41-14-27-6-3-7-36(27)11-15(30)10-27)35-25(19)37(12-17(31)32)16(13-40-24)5-9-39-18-4-1-2-8-38-18/h15-18H,1-14H2/t15-,16?,18?,27+/m1/s1
• InChIKey: JRWLLTKRPYMAFE-PANOEVJQSA-N
• XLogP: 5.91
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The IUPAC name of 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 176725033) is 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

What is the SMILES notation for 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The canonical SMILES for 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is Fc1c(Br)c(Cl)c2c3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc13)N(CC(F)F)C(CCOC1CCCCO1)CO2.

What is the InChIKey of 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The InChIKey is JRWLLTKRPYMAFE-PANOEVJQSA-N. The full InChI is InChI=1S/C27H32BrClF4N4O4/c28-20-21(29)24-19-23(22(20)33)34-26(41-14-27-6-3-7-36(27)11-15(30)10-27)35-25(19)37(12-17(31)32)16(13-40-24)5-9-39-18-4-1-2-8-38-18/h15-18H,1-14H2/t15-,16?,18?,27+/m1/s1.

What are the key properties of 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 667.93 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[2-(oxan-2-yloxy)ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 176725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).