(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate

C27H26FNO2 — CID 90673774

IUPAC(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate
SMILESCC1C2Cc3ccc(OC(=O)c4ccccc4F)cc3C1(c1ccccc1)CCN2C
InChIInChI=1S/C27H26FNO2/c1-18-25-16-19-12-13-21(31-26(30)22-10-6-7-11-24(22)28)17-23(19)27(18,14-15-29(25)2)20-8-4-3-5-9-20/h3-13,17-18,25H,14-16H2,1-2H3
InChIKeySYUBFWFBZCDVLU-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.23
Rot. Bonds3

About (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate

(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate (PubChem CID 90673774) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate.

Molecular Properties

Compound Name(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate
PubChem CID90673774
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Name(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate
SMILESCC1C2Cc3ccc(OC(=O)c4ccccc4F)cc3C1(c1ccccc1)CCN2C
InChIInChI=1S/C27H26FNO2/c1-18-25-16-19-12-13-21(31-26(30)22-10-6-7-11-24(22)28)17-23(19)27(18,14-15-29(25)2)20-8-4-3-5-9-20/h3-13,17-18,25H,14-16H2,1-2H3
InChIKeySYUBFWFBZCDVLU-UHFFFAOYSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate?
The IUPAC name of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate (CID 90673774) is (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate.
What is the SMILES notation for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate?
The canonical SMILES for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate is CC1C2Cc3ccc(OC(=O)c4ccccc4F)cc3C1(c1ccccc1)CCN2C.
What is the InChIKey of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate?
The InChIKey is SYUBFWFBZCDVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-18-25-16-19-12-13-21(31-26(30)22-10-6-7-11-24(22)28)17-23(19)27(18,14-15-29(25)2)20-8-4-3-5-9-20/h3-13,17-18,25H,14-16H2,1-2H3.
What are the key properties of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate?
(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate has a molecular weight of 415.51 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate is sourced from PubChem (CID 90673774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).