(1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H25FN2O — CID 25283754

IUPAC(1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccccc3F)N3CCC[C@@]123
InChIInChI=1S/C23H25FN2O/c24-20-10-5-4-9-19(20)21-15-18-16-25(14-11-17-7-2-1-3-8-17)22(27)23(18)12-6-13-26(21)23/h1-5,7-10,18,21H,6,11-16H2/t18-,21-,23-/m0/s1
InChIKeyKMJHJEVGLRXNPL-HARLFGEKSA-N
MW364.46 g/mol
LogP3.81
Rot. Bonds4

About (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25283754) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25283754
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name(1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccccc3F)N3CCC[C@@]123
InChIInChI=1S/C23H25FN2O/c24-20-10-5-4-9-19(20)21-15-18-16-25(14-11-17-7-2-1-3-8-17)22(27)23(18)12-6-13-26(21)23/h1-5,7-10,18,21H,6,11-16H2/t18-,21-,23-/m0/s1
InChIKeyKMJHJEVGLRXNPL-HARLFGEKSA-N
XLogP3.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25283754) is (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccccc3F)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is KMJHJEVGLRXNPL-HARLFGEKSA-N. The full InChI is InChI=1S/C23H25FN2O/c24-20-10-5-4-9-19(20)21-15-18-16-25(14-11-17-7-2-1-3-8-17)22(27)23(18)12-6-13-26(21)23/h1-5,7-10,18,21H,6,11-16H2/t18-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 364.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2-fluorophenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25283754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).