(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione

C18H23NO3 — CID 86714846

IUPAC(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione
SMILESC[C@@H]1C/C=C/CCCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C18H23NO3/c1-14-9-5-2-3-8-12-17(20)19-16(13-22-18(14)21)15-10-6-4-7-11-15/h2,4-7,10-11,14,16H,3,8-9,12-13H2,1H3,(H,19,20)/b5-2+/t14-,16+/m1/s1
InChIKeyWRZYHHGBGRMJDU-MCQIKRLESA-N
MW301.39 g/mol
LogP3.15
Rot. Bonds1

About (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione

(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione (PubChem CID 86714846) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione.

Molecular Properties

Compound Name(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione
PubChem CID86714846
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione
SMILESC[C@@H]1C/C=C/CCCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C18H23NO3/c1-14-9-5-2-3-8-12-17(20)19-16(13-22-18(14)21)15-10-6-4-7-11-15/h2,4-7,10-11,14,16H,3,8-9,12-13H2,1H3,(H,19,20)/b5-2+/t14-,16+/m1/s1
InChIKeyWRZYHHGBGRMJDU-MCQIKRLESA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione?
The IUPAC name of (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione (CID 86714846) is (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione.
What is the SMILES notation for (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione?
The canonical SMILES for (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione is C[C@@H]1C/C=C/CCCC(=O)N[C@H](c2ccccc2)COC1=O.
What is the InChIKey of (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione?
The InChIKey is WRZYHHGBGRMJDU-MCQIKRLESA-N. The full InChI is InChI=1S/C18H23NO3/c1-14-9-5-2-3-8-12-17(20)19-16(13-22-18(14)21)15-10-6-4-7-11-15/h2,4-7,10-11,14,16H,3,8-9,12-13H2,1H3,(H,19,20)/b5-2+/t14-,16+/m1/s1.
What are the key properties of (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione?
(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione has a molecular weight of 301.39 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione is sourced from PubChem (CID 86714846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).