(1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H26N4O2 — CID 154817372

IUPAC(1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)n1cncc1CN1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C21H26N4O2/c1-15(2)24-14-22-11-17(24)12-23-9-8-21-19(23)10-20(26)25(21)18(13-27-21)16-6-4-3-5-7-16/h3-7,11,14-15,18-19H,8-10,12-13H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeyBOSYTXKKGJLLKH-ZVDOUQERSA-N
MW366.47 g/mol
LogP2.74
Rot. Bonds4

About (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817372) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817372
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)n1cncc1CN1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C21H26N4O2/c1-15(2)24-14-22-11-17(24)12-23-9-8-21-19(23)10-20(26)25(21)18(13-27-21)16-6-4-3-5-7-16/h3-7,11,14-15,18-19H,8-10,12-13H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeyBOSYTXKKGJLLKH-ZVDOUQERSA-N
XLogP2.74
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817372) is (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)n1cncc1CN1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is BOSYTXKKGJLLKH-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(2)24-14-22-11-17(24)12-23-9-8-21-19(23)10-20(26)25(21)18(13-27-21)16-6-4-3-5-7-16/h3-7,11,14-15,18-19H,8-10,12-13H2,1-2H3/t18-,19+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 366.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-phenyl-9-[(3-propan-2-ylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).