(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H24N2O4 — CID 154816810

IUPAC(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(COCc1ccccc1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C23H24N2O4/c26-21-13-20-23(25(21)19(15-29-23)18-9-5-2-6-10-18)11-12-24(20)22(27)16-28-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2/t19-,20+,23-/m0/s1
InChIKeyOMFCXFGAGRAXFJ-MZKRTTBSSA-N
MW392.46 g/mol
LogP2.50
Rot. Bonds5

About (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816810) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816810
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(COCc1ccccc1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C23H24N2O4/c26-21-13-20-23(25(21)19(15-29-23)18-9-5-2-6-10-18)11-12-24(20)22(27)16-28-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2/t19-,20+,23-/m0/s1
InChIKeyOMFCXFGAGRAXFJ-MZKRTTBSSA-N
XLogP2.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816810) is (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-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-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(COCc1ccccc1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is OMFCXFGAGRAXFJ-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-21-13-20-23(25(21)19(15-29-23)18-9-5-2-6-10-18)11-12-24(20)22(27)16-28-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2/t19-,20+,23-/m0/s1.
What are the key properties of (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 392.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).