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

C22H22BrClF4N4O2 — CID 169182013

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

(12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 169182013) has the molecular formula C22H22BrClF4N4O2 and a molecular weight of 565.79 g/mol. Its IUPAC name is (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

• Compound Name: (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
• PubChem CID: 169182013
• Molecular Formula: C22H22BrClF4N4O2
• Molecular Weight: 565.79 g/mol
• Exact Mass: 564.06
• IUPAC Name: (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
• SMILES: C=C[C@H]1COc2c(Cl)c(Br)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1CC(F)F
• InChI: InChI=1S/C22H22BrClF4N4O2/c1-2-12-9-33-19-14-18(17(28)15(23)16(19)24)29-21(30-20(14)32(12)8-13(26)27)34-10-22-4-3-5-31(22)7-11(25)6-22/h2,11-13H,1,3-10H2/t11-,12+,22+/m1/s1
• InChIKey: VNKAPFLRHLWNGB-DMDKVIGKSA-N
• XLogP: 5.16
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.79
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 169182013) is (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?

The canonical SMILES for (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is C=C[C@H]1COc2c(Cl)c(Br)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1CC(F)F.

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

The InChIKey is VNKAPFLRHLWNGB-DMDKVIGKSA-N. The full InChI is InChI=1S/C22H22BrClF4N4O2/c1-2-12-9-33-19-14-18(17(28)15(23)16(19)24)29-21(30-20(14)32(12)8-13(26)27)34-10-22-4-3-5-31(22)7-11(25)6-22/h2,11-13H,1,3-10H2/t11-,12+,22+/m1/s1.

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

(12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 565.79 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 169182013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).