(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H14Br2F3NO2 — CID 2260124

IUPAC(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C25H14Br2F3NO2/c26-23-15-8-1-2-9-16(15)24(27,18-11-4-3-10-17(18)23)20-19(23)21(32)31(22(20)33)14-7-5-6-13(12-14)25(28,29)30/h1-12,19-20H/t19-,20-,23?,24?/m0/s1
InChIKeyVTTSSLKDJRGILM-CSKPTYFESA-N
MW577.19 g/mol
LogP6.12
Rot. Bonds1

About (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2260124) has the molecular formula C25H14Br2F3NO2 and a molecular weight of 577.19 g/mol. Its IUPAC name is (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2260124
Molecular FormulaC25H14Br2F3NO2
Molecular Weight577.19 g/mol
Exact Mass574.93
IUPAC Name(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C25H14Br2F3NO2/c26-23-15-8-1-2-9-16(15)24(27,18-11-4-3-10-17(18)23)20-19(23)21(32)31(22(20)33)14-7-5-6-13(12-14)25(28,29)30/h1-12,19-20H/t19-,20-,23?,24?/m0/s1
InChIKeyVTTSSLKDJRGILM-CSKPTYFESA-N
XLogP6.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.19
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2260124) is (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is VTTSSLKDJRGILM-CSKPTYFESA-N. The full InChI is InChI=1S/C25H14Br2F3NO2/c26-23-15-8-1-2-9-16(15)24(27,18-11-4-3-10-17(18)23)20-19(23)21(32)31(22(20)33)14-7-5-6-13(12-14)25(28,29)30/h1-12,19-20H/t19-,20-,23?,24?/m0/s1.
What are the key properties of (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 577.19 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2260124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).