1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

C18H23N3O2 — CID 7479008

IUPAC1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O2/c1-3-15(22)21-17(13-4-6-14(23-2)7-5-13)18-16(19-21)12-8-10-20(18)11-9-12/h4-7,12,17-18H,3,8-11H2,1-2H3/t17-,18-/m1/s1
InChIKeyVLFNEQHOBNSSAI-QZTJIDSGSA-N
MW313.40 g/mol
LogP2.44
Rot. Bonds3

About 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 7479008) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID7479008
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O2/c1-3-15(22)21-17(13-4-6-14(23-2)7-5-13)18-16(19-21)12-8-10-20(18)11-9-12/h4-7,12,17-18H,3,8-11H2,1-2H3/t17-,18-/m1/s1
InChIKeyVLFNEQHOBNSSAI-QZTJIDSGSA-N
XLogP2.44
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 7479008) is 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is VLFNEQHOBNSSAI-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-15(22)21-17(13-4-6-14(23-2)7-5-13)18-16(19-21)12-8-10-20(18)11-9-12/h4-7,12,17-18H,3,8-11H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 7479008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).