(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H21FN2OS — CID 7682249

IUPAC(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H21FN2OS/c23-18-5-3-15(4-6-18)11-24-12-16-10-17(14-24)22-19(20-2-1-9-27-20)7-8-21(26)25(22)13-16/h1-9,16-17H,10-14H2/t16-,17+/m0/s1
InChIKeyJENJTOUZLPOXOU-DLBZAZTESA-N
MW380.49 g/mol
LogP4.34
Rot. Bonds3

About (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7682249) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7682249
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H21FN2OS/c23-18-5-3-15(4-6-18)11-24-12-16-10-17(14-24)22-19(20-2-1-9-27-20)7-8-21(26)25(22)13-16/h1-9,16-17H,10-14H2/t16-,17+/m0/s1
InChIKeyJENJTOUZLPOXOU-DLBZAZTESA-N
XLogP4.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7682249) is (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1.
What is the InChIKey of (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JENJTOUZLPOXOU-DLBZAZTESA-N. The full InChI is InChI=1S/C22H21FN2OS/c23-18-5-3-15(4-6-18)11-24-12-16-10-17(14-24)22-19(20-2-1-9-27-20)7-8-21(26)25(22)13-16/h1-9,16-17H,10-14H2/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 380.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7682249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).