(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H27FN2O2 — CID 25371893

IUPAC(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc([C@@H]2C[C@H]3CN(CCc4ccccc4)C(=O)[C@]34CCCN24)c(F)c1
InChIInChI=1S/C24H27FN2O2/c1-29-19-8-9-20(21(25)15-19)22-14-18-16-26(13-10-17-6-3-2-4-7-17)23(28)24(18)11-5-12-27(22)24/h2-4,6-9,15,18,22H,5,10-14,16H2,1H3/t18-,22-,24-/m0/s1
InChIKeyLTQXYTXZYALXIT-OEOAZWSVSA-N
MW394.49 g/mol
LogP3.81
Rot. Bonds5

About (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25371893) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25371893
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc([C@@H]2C[C@H]3CN(CCc4ccccc4)C(=O)[C@]34CCCN24)c(F)c1
InChIInChI=1S/C24H27FN2O2/c1-29-19-8-9-20(21(25)15-19)22-14-18-16-26(13-10-17-6-3-2-4-7-17)23(28)24(18)11-5-12-27(22)24/h2-4,6-9,15,18,22H,5,10-14,16H2,1H3/t18-,22-,24-/m0/s1
InChIKeyLTQXYTXZYALXIT-OEOAZWSVSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25371893) is (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccc([C@@H]2C[C@H]3CN(CCc4ccccc4)C(=O)[C@]34CCCN24)c(F)c1.
What is the InChIKey of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is LTQXYTXZYALXIT-OEOAZWSVSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-29-19-8-9-20(21(25)15-19)22-14-18-16-26(13-10-17-6-3-2-4-7-17)23(28)24(18)11-5-12-27(22)24/h2-4,6-9,15,18,22H,5,10-14,16H2,1H3/t18-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 394.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).