(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione

C22H28N2O4 — CID 73440921

IUPAC(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione
SMILESC[C@@H]1/C=C/CC(=O)OCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-16-8-5-13-20(26)28-15-7-12-19(25)24-14-6-11-18(24)22(27)23-21(16)17-9-3-2-4-10-17/h2-5,8-10,16,18,21H,6-7,11-15H2,1H3,(H,23,27)/b8-5+/t16-,18+,21+/m1/s1
InChIKeyQGMHYRLPDZGEKI-SAADTILNSA-N
MW384.48 g/mol
LogP2.75
Rot. Bonds1

About (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione

(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione (PubChem CID 73440921) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione.

Molecular Properties

Compound Name(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione
PubChem CID73440921
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione
SMILESC[C@@H]1/C=C/CC(=O)OCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-16-8-5-13-20(26)28-15-7-12-19(25)24-14-6-11-18(24)22(27)23-21(16)17-9-3-2-4-10-17/h2-5,8-10,16,18,21H,6-7,11-15H2,1H3,(H,23,27)/b8-5+/t16-,18+,21+/m1/s1
InChIKeyQGMHYRLPDZGEKI-SAADTILNSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione?
The IUPAC name of (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione (CID 73440921) is (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione.
What is the SMILES notation for (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione?
The canonical SMILES for (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione is C[C@@H]1/C=C/CC(=O)OCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione?
The InChIKey is QGMHYRLPDZGEKI-SAADTILNSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16-8-5-13-20(26)28-15-7-12-19(25)24-14-6-11-18(24)22(27)23-21(16)17-9-3-2-4-10-17/h2-5,8-10,16,18,21H,6-7,11-15H2,1H3,(H,23,27)/b8-5+/t16-,18+,21+/m1/s1.
What are the key properties of (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione?
(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione has a molecular weight of 384.48 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione is sourced from PubChem (CID 73440921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).