(1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one

C19H17NO4 — CID 14035070

IUPAC(1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C19H17NO4/c21-17-15-16(12-7-3-1-4-8-12)20(13-9-5-2-6-10-13)24-18(15)14-11-22-19(17)23-14/h1-10,14-16,18-19H,11H2/t14-,15+,16-,18-,19-/m1/s1
InChIKeyORVDWONBBAPUAB-LMCLKVLCSA-N
MW323.35 g/mol
LogP2.49
Rot. Bonds2

About (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one

(1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one (PubChem CID 14035070) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one.

Molecular Properties

Compound Name(1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one
PubChem CID14035070
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C19H17NO4/c21-17-15-16(12-7-3-1-4-8-12)20(13-9-5-2-6-10-13)24-18(15)14-11-22-19(17)23-14/h1-10,14-16,18-19H,11H2/t14-,15+,16-,18-,19-/m1/s1
InChIKeyORVDWONBBAPUAB-LMCLKVLCSA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one?
The IUPAC name of (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one (CID 14035070) is (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one.
What is the SMILES notation for (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one?
The canonical SMILES for (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one is O=C1[C@@H]2OC[C@@H](O2)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]12.
What is the InChIKey of (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one?
The InChIKey is ORVDWONBBAPUAB-LMCLKVLCSA-N. The full InChI is InChI=1S/C19H17NO4/c21-17-15-16(12-7-3-1-4-8-12)20(13-9-5-2-6-10-13)24-18(15)14-11-22-19(17)23-14/h1-10,14-16,18-19H,11H2/t14-,15+,16-,18-,19-/m1/s1.
What are the key properties of (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one?
(1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one has a molecular weight of 323.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,8R)-4,5-diphenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one is sourced from PubChem (CID 14035070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).