1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

C25H23BrClFN4O2 — CID 10674120

IUPAC1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESO=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(F)c32)CC1
InChIInChI=1S/C25H23BrClFN4O2/c26-19-12-18-2-1-17-13-20(27)14-21(28)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h3-6,12-15,25H,1-2,7-11H2/t25-/m0/s1
InChIKeyJOCGRWHRWNIISC-VWLOTQADSA-N
MW545.84 g/mol
LogP3.84
Rot. Bonds3

About 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (PubChem CID 10674120) has the molecular formula C25H23BrClFN4O2 and a molecular weight of 545.84 g/mol. Its IUPAC name is 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
PubChem CID10674120
Molecular FormulaC25H23BrClFN4O2
Molecular Weight545.84 g/mol
Exact Mass544.07
IUPAC Name1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESO=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(F)c32)CC1
InChIInChI=1S/C25H23BrClFN4O2/c26-19-12-18-2-1-17-13-20(27)14-21(28)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h3-6,12-15,25H,1-2,7-11H2/t25-/m0/s1
InChIKeyJOCGRWHRWNIISC-VWLOTQADSA-N
XLogP3.84
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The IUPAC name of 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (CID 10674120) is 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(F)c32)CC1.
What is the InChIKey of 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The InChIKey is JOCGRWHRWNIISC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23BrClFN4O2/c26-19-12-18-2-1-17-13-20(27)14-21(28)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h3-6,12-15,25H,1-2,7-11H2/t25-/m0/s1.
What are the key properties of 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone has a molecular weight of 545.84 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-6-bromo-13-chloro-15-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 10674120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).