(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

C17H24N2O3S — CID 98553775

IUPAC(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
SMILESC=CC[S@](=O)C[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C17H24N2O3S/c1-2-6-23(22)12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h2-5,13-15,20H,1,6-12H2/t13-,14-,15-,23-/m0/s1
InChIKeyLWKOLMADZLFMAF-NIUAMNACSA-N
MW336.46 g/mol
LogP0.56
Rot. Bonds6

About (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

(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 (PubChem CID 98553775) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98553775
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(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
SMILESC=CC[S@](=O)C[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C17H24N2O3S/c1-2-6-23(22)12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h2-5,13-15,20H,1,6-12H2/t13-,14-,15-,23-/m0/s1
InChIKeyLWKOLMADZLFMAF-NIUAMNACSA-N
XLogP0.56
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762
(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
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353642
(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
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
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
(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
(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
(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1427840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[S@](=O)C[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (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?
The InChIKey is LWKOLMADZLFMAF-NIUAMNACSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-6-23(22)12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h2-5,13-15,20H,1,6-12H2/t13-,14-,15-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.46 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98553775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).