(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H18F3NO2 — CID 99722700

IUPAC(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1c(F)cc(F)cc1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H18F3NO2/c29-17-13-20(30)26(21(31)14-17)32-27(33)24-18-11-12-19(25(24)28(32)34)23(18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18-19,24-25H/t18-,19-,24-,25-/m0/s1
InChIKeyHRDAQGIVPWWFEX-CWGXUGAXSA-N
MW457.45 g/mol
LogP5.53
Rot. Bonds3

About (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99722700) has the molecular formula C28H18F3NO2 and a molecular weight of 457.45 g/mol. Its IUPAC name is (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99722700
Molecular FormulaC28H18F3NO2
Molecular Weight457.45 g/mol
Exact Mass457.13
IUPAC Name(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1c(F)cc(F)cc1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H18F3NO2/c29-17-13-20(30)26(21(31)14-17)32-27(33)24-18-11-12-19(25(24)28(32)34)23(18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18-19,24-25H/t18-,19-,24-,25-/m0/s1
InChIKeyHRDAQGIVPWWFEX-CWGXUGAXSA-N
XLogP5.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98159063
10-[bis(4-bromophenyl)methylidene]-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43835862
(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722702
10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43835856
(1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198979
(1R,2S,6S,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27138479
(1S,2S,6R,7R)-10-[bis(4-fluorophenyl)methylidene]-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51682791
(1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784937
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
(1S,2R,6R,7S)-10-[bis(4-bromophenyl)methylidene]-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99654310

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99722700) is (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)cc(F)cc1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HRDAQGIVPWWFEX-CWGXUGAXSA-N. The full InChI is InChI=1S/C28H18F3NO2/c29-17-13-20(30)26(21(31)14-17)32-27(33)24-18-11-12-19(25(24)28(32)34)23(18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18-19,24-25H/t18-,19-,24-,25-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 457.45 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99722700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).