(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C28H23ClFNO2 — CID 162787318

IUPAC(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C/C(=O)c3ccccc3)c3cc(F)cc1c32
InChIInChI=1S/C28H23ClFNO2/c1-27(2)16-28(3,18-9-11-19(29)12-10-18)23-14-20(30)13-21-22(26(33)31(27)25(21)23)15-24(32)17-7-5-4-6-8-17/h4-15H,16H2,1-3H3/b22-15+
InChIKeyYBOSPZLPASZYMP-PXLXIMEGSA-N
MW459.95 g/mol
LogP6.58
Rot. Bonds3

About (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 162787318) has the molecular formula C28H23ClFNO2 and a molecular weight of 459.95 g/mol. Its IUPAC name is (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID162787318
Molecular FormulaC28H23ClFNO2
Molecular Weight459.95 g/mol
Exact Mass459.14
IUPAC Name(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C/C(=O)c3ccccc3)c3cc(F)cc1c32
InChIInChI=1S/C28H23ClFNO2/c1-27(2)16-28(3,18-9-11-19(29)12-10-18)23-14-20(30)13-21-22(26(33)31(27)25(21)23)15-24(32)17-7-5-4-6-8-17/h4-15H,16H2,1-3H3/b22-15+
InChIKeyYBOSPZLPASZYMP-PXLXIMEGSA-N
XLogP6.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 162787318) is (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C/C(=O)c3ccccc3)c3cc(F)cc1c32.
What is the InChIKey of (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is YBOSPZLPASZYMP-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H23ClFNO2/c1-27(2)16-28(3,18-9-11-19(29)12-10-18)23-14-20(30)13-21-22(26(33)31(27)25(21)23)15-24(32)17-7-5-4-6-8-17/h4-15H,16H2,1-3H3/b22-15+.
What are the key properties of (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 459.95 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 162787318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).