1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone

C21H23ClFN3O — CID 59880935

IUPAC1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
SMILESCC(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(F)cnc32)CCN1C
InChIInChI=1S/C21H23ClFN3O/c1-13(27)19-12-26(8-7-25(19)2)21-18-6-5-16(22)9-14(18)3-4-15-10-17(23)11-24-20(15)21/h5-6,9-11,19,21H,3-4,7-8,12H2,1-2H3/t19-,21+/m1/s1
InChIKeyJPZQDYHNWPVRHU-CTNGQTDRSA-N
MW387.89 g/mol
LogP3.27
Rot. Bonds2

About 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone

1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone (PubChem CID 59880935) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
PubChem CID59880935
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
SMILESCC(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(F)cnc32)CCN1C
InChIInChI=1S/C21H23ClFN3O/c1-13(27)19-12-26(8-7-25(19)2)21-18-6-5-16(22)9-14(18)3-4-15-10-17(23)11-24-20(15)21/h5-6,9-11,19,21H,3-4,7-8,12H2,1-2H3/t19-,21+/m1/s1
InChIKeyJPZQDYHNWPVRHU-CTNGQTDRSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone (CID 59880935) is 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone is CC(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(F)cnc32)CCN1C.
What is the InChIKey of 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone?
The InChIKey is JPZQDYHNWPVRHU-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c1-13(27)19-12-26(8-7-25(19)2)21-18-6-5-16(22)9-14(18)3-4-15-10-17(23)11-24-20(15)21/h5-6,9-11,19,21H,3-4,7-8,12H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone?
1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone has a molecular weight of 387.89 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone is sourced from PubChem (CID 59880935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).