(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C20H23N3O4 — CID 163130137

IUPAC(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESC=CCO[C@H]1C[C@@H]2C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C(=O)N2C1
InChIInChI=1S/C20H23N3O4/c1-2-10-27-15-11-16-19(25)22-9-8-21(13-17(22)20(26)23(16)12-15)18(24)14-6-4-3-5-7-14/h2-7,15-17H,1,8-13H2/t15-,16+,17-/m0/s1
InChIKeyFVFFRMJBUKINGR-BBWFWOEESA-N
MW369.42 g/mol
LogP0.53
Rot. Bonds4

About (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 163130137) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID163130137
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESC=CCO[C@H]1C[C@@H]2C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C(=O)N2C1
InChIInChI=1S/C20H23N3O4/c1-2-10-27-15-11-16-19(25)22-9-8-21(13-17(22)20(26)23(16)12-15)18(24)14-6-4-3-5-7-14/h2-7,15-17H,1,8-13H2/t15-,16+,17-/m0/s1
InChIKeyFVFFRMJBUKINGR-BBWFWOEESA-N
XLogP0.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile
CID 11887561
phenyl-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 42656385
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 11887551
5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 73135217
(3S,5R,9R)-11-(4-chlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852571
7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
(7S,9aR)-7-benzyl-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852078
(8aR)-2-(4-acetylphenyl)-7-benzoyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163175009
(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 46028692
(7S,9aR)-2-(4-chlorobenzoyl)-7-(hydroxymethyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461826
N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide
CID 3685132

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 163130137) is (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is C=CCO[C@H]1C[C@@H]2C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C(=O)N2C1.
What is the InChIKey of (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is FVFFRMJBUKINGR-BBWFWOEESA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-10-27-15-11-16-19(25)22-9-8-21(13-17(22)20(26)23(16)12-15)18(24)14-6-4-3-5-7-14/h2-7,15-17H,1,8-13H2/t15-,16+,17-/m0/s1.
What are the key properties of (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 369.42 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 163130137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).