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

C21H24N2OS — CID 25296724

IUPAC(1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123
InChIInChI=1S/C21H24N2OS/c24-20-21-9-4-10-23(21)19(17-8-12-25-15-17)13-18(21)14-22(20)11-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,15,18-19H,4,7,9-11,13-14H2/t18-,19-,21-/m0/s1
InChIKeyVKJVYUJTTCFKGF-ZJOUEHCJSA-N
MW352.50 g/mol
LogP3.73
Rot. Bonds4

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

(1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25296724) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25296724
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123
InChIInChI=1S/C21H24N2OS/c24-20-21-9-4-10-23(21)19(17-8-12-25-15-17)13-18(21)14-22(20)11-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,15,18-19H,4,7,9-11,13-14H2/t18-,19-,21-/m0/s1
InChIKeyVKJVYUJTTCFKGF-ZJOUEHCJSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25296724) is (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is VKJVYUJTTCFKGF-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H24N2OS/c24-20-21-9-4-10-23(21)19(17-8-12-25-15-17)13-18(21)14-22(20)11-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,15,18-19H,4,7,9-11,13-14H2/t18-,19-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 352.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-(2-phenylethyl)-7-thiophen-3-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25296724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).