(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H24N2O2 — CID 98135566

IUPAC(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)Cc2ccccc2)C1
InChIInChI=1S/C20H24N2O2/c23-18(10-15-5-2-1-3-6-15)14-21-11-16-9-17(13-21)19-7-4-8-20(24)22(19)12-16/h1-8,16-18,23H,9-14H2/t16-,17-,18-/m0/s1
InChIKeyOKKNYWUBFZJGGO-BZSNNMDCSA-N
MW324.42 g/mol
LogP1.87
Rot. Bonds4

About (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98135566) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98135566
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)Cc2ccccc2)C1
InChIInChI=1S/C20H24N2O2/c23-18(10-15-5-2-1-3-6-15)14-21-11-16-9-17(13-21)19-7-4-8-20(24)22(19)12-16/h1-8,16-18,23H,9-14H2/t16-,17-,18-/m0/s1
InChIKeyOKKNYWUBFZJGGO-BZSNNMDCSA-N
XLogP1.87
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762
(1R,9R)-11-(2-hydroxy-3-indol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640895
(1R,9S)-11-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907306
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6545388
11-(2-amino-3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3796298
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9S)-11-[(2S)-2-hydroxy-3-[(S)-prop-2-enylsulfinyl]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98553775
(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98538712

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98135566) is (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)Cc2ccccc2)C1.
What is the InChIKey of (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OKKNYWUBFZJGGO-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-18(10-15-5-2-1-3-6-15)14-21-11-16-9-17(13-21)19-7-4-8-20(24)22(19)12-16/h1-8,16-18,23H,9-14H2/t16-,17-,18-/m0/s1.
What are the key properties of (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 324.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98135566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).